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CAS 1370261-96-3 4-(3-(2H-1,2,3-Triazo-2-yl)phenylaMino)-2-((1R,2S)-2-aMinocyclohexylaMino) pyriMidine-5-carboxaMide molecular structure lightbox
CAS RN: 1370261-96-3

4-(3-(2H-1,2,3-Triazo-2-yl)phenylaMino)-2-((1R,2S)-2-aMinocyclohexylaMino) pyriMidine-5-carboxaMide

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5 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250521 100mg Out of stock Inquiry
Batchno.20260412 10mg In stock Shanghai Inquiry
Batchno.20250117 250mg Out of stock Inquiry
Batchno.20251212 25mg In stock Shanghai Inquiry
Batchno.20250407 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1370261-96-3
  • Purity/Analytical Methods: >99.0%
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1370261-96-3 / 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide

Standard CAS: 1370261-96-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1370261-96-3
Multi CAS
No
Molecular Formula
C19H23N9O
Molecular Weight
393.400000
Exact Mass
393.202556
SMILES
C1CC[C@H]([C@H](C1)N)NC2=NC=C(C(=N2)NC3=CC(=CC=C3)N4N=CC=N4)C(=O)N
InChI
InChI=1S/C19H23N9O/c20-15-6-1-2-7-16(15)26-19-22-11-14(17(21)29)18(27-19)25-12-4-3-5-13(10-12)28-23-8-9-24-28/h3-5,8-11,15-16H,1-2,6-7,20H2,(H2,21,29)(H2,22,25,26,27)/t15-,16+/m0/s1
InChIKey
TXGKRVFSSHPBAJ-JKSUJKDBSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
17
Fraction Csp3
0.32
Rotatable bonds
6
H-bond acceptors
9
H-bond donors
4
Molar refractivity
109.05
TPSA
149.66

LogP / Solubility

WLOGP
1.58
MLOGP
1.42
XLogP3
2.2
Consensus LogP
1.73
Log S (ESOL)
-3.31
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.93
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.25
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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