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CAS 68603-64-5 N-Hydrogenated tallow-1,3-diaminopropane molecular structure lightbox
CAS RN: 68603-64-5

N-Hydrogenated tallow-1,3-diaminopropane

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250919 100g In stock Shanghai, Chongqing Inquiry
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68603-64-5 / N-[[5-[3-chloro-4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[[5-[4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-N-[[5-[4-(4-methylpiperazin-2-yl)-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[[5-[4-morpholin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[[5-[4-piperazin-2-yl-3-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine

Standard CAS: 68603-64-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
68603-64-5
Multi CAS
Yes
Molecular Formula
C126H141CLF14N44O6
Molecular Weight
2669.200000
Exact Mass
2668.157925
SMILES
CN1CCNC(C1)C2=CC=C(C=C2)NC3=CN=C(C=C3)C=NNC4=NC=C(C(=N4)N5CCOCC5)F.CN1CCNC(C1)C2=C(C=C(C=C2)NC3=CN=C(C=C3)C=NNC4=NC=C(C(=N4)N5CCOCC5)F)C(F)(F)F.CN1CCNC(C1)C2=C(C=C(C=C2)NC3=CN=C(C=C3)C=NNC4=NC=C(C(=N4)N5CCOCC5)F)Cl.C1CNC(CN1)C2=C(C=C(C=C2)NC3=CN=C(C=C3)C=NNC4=NC=C(C(=N4)N5CCOCC5)F)C(F)(F)F.C1COC(CN1)C2=C(C=C(C=C2)NC3=CN=C(C=C3)C=NNC4=NC=C(C(=N4)N5CCOCC5)F)C(F)(F)F
InChI
InChI=1S/C26H29F4N9O.C25H29ClFN9O.C25H27F4N9O.C25H26F4N8O2.C25H30FN9O/c1-38-7-6-31-23(16-38)20-5-4-17(12-21(20)26(28,29)30)35-19-3-2-18(32-13-19)14-34-37-25-33-15-22(27)24(36-25)39-8-10-40-11-9-39;1-35-7-6-28-23(16-35)20-5-4-17(12-21(20)26)32-19-3-2-18(29-13-19)14-31-34-25-30-15-22(27)24(33-25)36-8-10-37-11-9-36;26-21-14-33-24(36-23(21)38-7-9-39-10-8-38)37-34-13-17-1-2-18(12-32-17)35-16-3-4-19(20(11-16)25(27,28)29)22-15-30-5-6-31-22;26-21-14-32-24(35-23(21)37-6-9-38-10-7-37)36-33-13-17-1-2-18(12-31-17)34-16-3-4-19(20(11-16)25(27,28)29)22-15-30-5-8-39-22;1-34-9-8-27-23(17-34)18-2-4-19(5-3-18)31-21-7-6-20(28-14-21)15-30-33-25-29-16-22(26)24(32-25)35-10-12-36-13-11-35/h2-5,12-15,23,31,35H,6-11,16H2,1H3,(H,33,36,37);2-5,12-15,23,28,32H,6-11,16H2,1H3,(H,30,33,34);1-4,11-14,22,30-31,35H,5-10,15H2,(H,33,36,37);1-4,11-14,22,30,34H,5-10,15H2,(H,32,35,36);2-7,14-16,23,27,31H,8-13,17H2,1H3,(H,29,32,33)
InChIKey
OFZWVRZODQFRID-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
191
Aromatic heavy atom count
90
Fraction Csp3
0.37
Rotatable bonds
35
H-bond acceptors
50
H-bond donors
16
Molar refractivity
700.92
TPSA
528.93

LogP / Solubility

WLOGP
16.52
MLOGP
14.83
XLogP3
16.52
Consensus LogP
15.96
Log S (ESOL)
-24.83
Class (ESOL)
Insoluble
Log S (Ali)
-33.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-34.92
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-7.28

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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