CAS RN: 1239875-86-5
SGI 7079
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4 package records1 with current stock1 grade group
- Product code: starshine_CAS1239875-86-5
- Purity/Analytical Methods: >99.0%
1239875-86-5 / 2-[3-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]acetonitrile
Basic Information
CAS
1239875-86-5
Multi CAS
No
Molecular Formula
C26H26FN7
Molecular Weight
455.500000
Exact Mass
455.223372
SMILES
CC1=CNC2=NC(=NC(=C12)C3=CC=CC(=C3)CC#N)NC4=CC(=C(C=C4)N5CCN(CC5)C)F
InChI
InChI=1S/C26H26FN7/c1-17-16-29-25-23(17)24(19-5-3-4-18(14-19)8-9-28)31-26(32-25)30-20-6-7-22(21(27)15-20)34-12-10-33(2)11-13-34/h3-7,14-16H,8,10-13H2,1-2H3,(H2,29,30,31,32)
InChIKey
BCFKACXAIBEPKR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
21
Fraction Csp3
0.27
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
2
Molar refractivity
132.77
TPSA
83.87
LogP / Solubility
WLOGP
4.63
MLOGP
4.11
XLogP3
4.3
Consensus LogP
4.35
Log S (ESOL)
-5.71
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.64
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.07
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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