CAS RN: 1618658-88-0
CC-671
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11 package records10 with current stock2 grade groups
- Product code: starshine_CAS1618658-88-0
- Purity/Analytical Methods: >99.0%
1618658-88-0 / 4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide
Basic Information
CAS
1618658-88-0
Multi CAS
No
Molecular Formula
C28H28N6O4
Molecular Weight
512.600000
Exact Mass
512.217203
SMILES
CC1=NC2=C(O1)C=C(C=C2)C3=CNC4=C3C(=NC(=N4)NC5=C(C=C(C=C5)C(=O)NC)OC)OC6CCCC6
InChI
InChI=1S/C28H28N6O4/c1-15-31-21-10-8-16(12-23(21)37-15)19-14-30-25-24(19)27(38-18-6-4-5-7-18)34-28(33-25)32-20-11-9-17(26(35)29-2)13-22(20)36-3/h8-14,18H,4-7H2,1-3H3,(H,29,35)(H2,30,32,33,34)
InChIKey
CWJLAVRXVFHDSJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
24
Fraction Csp3
0.29
Rotatable bonds
7
H-bond acceptors
8
H-bond donors
3
Molar refractivity
144.18
TPSA
127.19
LogP / Solubility
WLOGP
5.51
MLOGP
4.88
XLogP3
5.2
Consensus LogP
5.2
Log S (ESOL)
-6.49
Class (ESOL)
Insoluble
Log S (Ali)
-7.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.4
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-1.94
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
5.5
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