CAS RN: 1350752-07-6
2-chloro-N-(1-isopropylpiperidin-4-yl)-6-methoxy-7-(3-(pyrrolidin-1-yl)propoxy)quinazolin-4-amine
Product Availability
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5 package records4 with current stock1 grade group
- Product code: starshine_CAS1350752-07-6
- Purity/Analytical Methods: >99.0%
1350752-07-6 / 2-chloro-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
Basic Information
CAS
1350752-07-6
Multi CAS
No
Molecular Formula
C24H36ClN5O2
Molecular Weight
462.000000
Exact Mass
461.255753
SMILES
CC(C)N1CCC(CC1)NC2=NC(=NC3=CC(=C(C=C32)OC)OCCCN4CCCC4)Cl
InChI
InChI=1S/C24H36ClN5O2/c1-17(2)30-12-7-18(8-13-30)26-23-19-15-21(31-3)22(16-20(19)27-24(25)28-23)32-14-6-11-29-9-4-5-10-29/h15-18H,4-14H2,1-3H3,(H,26,27,28)
InChIKey
GHTIAKXLWWMKSI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
10
Fraction Csp3
0.67
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
1
Molar refractivity
130.24
TPSA
62.75
LogP / Solubility
WLOGP
4.44
MLOGP
3.94
XLogP3
5
Consensus LogP
4.46
Log S (ESOL)
-5.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.56
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.43
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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