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CAS 1007207-67-1 CH5132799 molecular structure lightbox
CAS RN: 1007207-67-1

CH5132799

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  • Product code: starshine_CAS1007207-67-1
  • Purity/Analytical Methods: >99.0%
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1007207-67-1 / 5-(7-methylsulfonyl-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)pyrimidin-2-amine

CH5132799 | izorlisib | CH-5132799

Standard CAS: 1007207-67-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1007207-67-1
Multi CAS
No
Molecular Formula
C15H19N7O3S
Molecular Weight
377.400000
Exact Mass
377.127009
SMILES
CS(=O)(=O)N1CCC2=C(N=C(N=C21)N3CCOCC3)C4=CN=C(N=C4)N
InChI
InChI=1S/C15H19N7O3S/c1-26(23,24)22-3-2-11-12(10-8-17-14(16)18-9-10)19-15(20-13(11)22)21-4-6-25-7-5-21/h8-9H,2-7H2,1H3,(H2,16,17,18)
InChIKey
JEGHXKRHKHPBJD-UHFFFAOYSA-N
Synonyms
CH5132799 izorlisib CH-5132799 CH 5132799 JCL936W835

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.47
Rotatable bonds
3
H-bond acceptors
9
H-bond donors
1
Molar refractivity
96.4
TPSA
127.43

LogP / Solubility

WLOGP
-0.33
MLOGP
-0.27
XLogP3
-0.6
Consensus LogP
-0.4
Log S (ESOL)
-2.12
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.42
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.2
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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