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CAS 1009303-44-9 (3S,3’S)-4,4′-(7-chloropyrido[2,3-d]pyriMidine-2,4-diyl)bis(3-MethylMorpholine) molecular structure lightbox
CAS RN: 1009303-44-9

(3S,3’S)-4,4′-(7-chloropyrido[2,3-d]pyriMidine-2,4-diyl)bis(3-MethylMorpholine)

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Batchno.20251102 50mg / 100mg / 250mg / 500mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1009303-44-9
  • Purity/Analytical Methods: >99.0%
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1009303-44-9 / (3S)-4-[7-chloro-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine

(3S,3'S)-4,4'-(7-Chloropyrido[2,3-d]pyrimidine-2,4-diyl)bis(3-methylmorpholine) | Pyrido[2,3-d]pyrimidine, 7-chloro-2,4-bis[(3S)-3-methyl-4-morpholinyl]- | 7-Chloro-4-((S)-3-methylmorpholin-4-yl)-2-((S)-3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidine

Standard CAS: 1009303-44-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1009303-44-9
Multi CAS
Yes
Molecular Formula
C17H22ClN5O2
Molecular Weight
363.800000
Exact Mass
363.146203
SMILES
C[C@H]1COCCN1C2=NC(=NC3=C2C=CC(=N3)Cl)N4CCOC[C@@H]4C
InChI
InChI=1S/C17H22ClN5O2/c1-11-9-24-7-5-22(11)16-13-3-4-14(18)19-15(13)20-17(21-16)23-6-8-25-10-12(23)2/h3-4,11-12H,5-10H2,1-2H3/t11-,12-/m0/s1
InChIKey
KSIMNTLSPRRBQO-RYUDHWBXSA-N
Synonyms
(3S,3'S)-4,4'-(7-Chloropyrido[2,3-d]pyrimidine-2,4-diyl)bis(3-methylmorpholine) Pyrido[2,3-d]pyrimidine, 7-chloro-2,4-bis[(3S)-3-methyl-4-morpholinyl]- 7-Chloro-4-((S)-3-methylmorpholin-4-yl)-2-((S)-3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidine (3S)-4-[7-chloro-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine SCHEMBL393314

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
10
Fraction Csp3
0.59
Rotatable bonds
2
H-bond acceptors
7
Molar refractivity
97.6
TPSA
63.61

LogP / Solubility

WLOGP
2.13
MLOGP
1.89
XLogP3
2.8
Consensus LogP
2.27
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.03
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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