![CAS 1374744-69-0 N-(1,1-Dimethylethyl)-3-[[5-methyl-2-[[4-[2-(1-pyrrolidinyl)ethoxy]phenyl]amino]-4-pyrimidinyl]amino]benzenesulfonamide hydrochloride hydrate (1:2:1) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1374744-69-0.gif)
CAS RN: 1374744-69-0
N-(1,1-Dimethylethyl)-3-[[5-methyl-2-[[4-[2-(1-pyrrolidinyl)ethoxy]phenyl]amino]-4-pyrimidinyl]amino]benzenesulfonamide hydrochloride hydrate (1:2:1)
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1374744-69-0
- Purity/Analytical Methods: >99.0%
1374744-69-0 / N-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;hydrate;dihydrochloride
Basic Information
CAS
1374744-69-0
Multi CAS
No
Molecular Formula
C27H40Cl2N6O4S
Molecular Weight
615.600000
Exact Mass
614.220880
SMILES
CC1=CN=C(N=C1NC2=CC(=CC=C2)S(=O)(=O)NC(C)(C)C)NC3=CC=C(C=C3)OCCN4CCCC4.O.Cl.Cl
InChI
InChI=1S/C27H36N6O3S.2ClH.H2O/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4;;;/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31);2*1H;1H2
InChIKey
QAFZLTVOFJHYDF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
18
Fraction Csp3
0.41
Rotatable bonds
10
H-bond acceptors
8
H-bond donors
3
Molar refractivity
165.57
TPSA
139.98
LogP / Solubility
WLOGP
4.84
MLOGP
4.31
XLogP3
4.84
Consensus LogP
4.66
Log S (ESOL)
-6.38
Class (ESOL)
Insoluble
Log S (Ali)
-8.1
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.88
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-3.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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