CAS RN: 1431697-96-9
CCT 241533 hydrochloride
Product Availability
Choose a grade to view its available package options.
6 package records3 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20251007 | 2mg / 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1431697-96-9
- Purity/Analytical Methods: >99.0%
1431697-96-9 / 4-fluoro-2-[4-[[(3S,4R)-4-(2-hydroxypropan-2-yl)pyrrolidin-3-yl]amino]-6,7-dimethoxyquinazolin-2-yl]phenol;hydrochloride
Basic Information
CAS
1431697-96-9
Multi CAS
No
Molecular Formula
C23H28ClFN4O4
Molecular Weight
478.900000
Exact Mass
478.178311
SMILES
CC(C)([C@@H]1CNC[C@H]1NC2=NC(=NC3=CC(=C(C=C32)OC)OC)C4=C(C=CC(=C4)F)O)O.Cl
InChI
InChI=1S/C23H27FN4O4.ClH/c1-23(2,30)15-10-25-11-17(15)27-21-13-8-19(31-3)20(32-4)9-16(13)26-22(28-21)14-7-12(24)5-6-18(14)29;/h5-9,15,17,25,29-30H,10-11H2,1-4H3,(H,26,27,28);1H/t15-,17-;/m1./s1
InChIKey
LAKJUTZIXHTMPC-SSPJITILSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
16
Fraction Csp3
0.39
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
4
Molar refractivity
127.02
TPSA
108.76
LogP / Solubility
WLOGP
3.35
MLOGP
2.98
XLogP3
3.35
Consensus LogP
3.23
Log S (ESOL)
-4.88
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.27
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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