CAS RN: 878739-06-1
AZ 628
Product Availability
Choose a grade to view its available package options.
8 package records7 with current stock3 grade groups
- Product code: starshine_CAS878739-06-1
- Purity/Analytical Methods: >99.0%
878739-06-1 / 3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]benzamide
Basic Information
CAS
878739-06-1
Multi CAS
Yes
Molecular Formula
C27H25N5O2
Molecular Weight
451.500000
Exact Mass
451.200825
InChI
InChI=1S/C27H25N5O2/c1-17-8-9-21(31-25(33)18-6-5-7-19(12-18)27(2,3)15-28)14-24(17)30-20-10-11-23-22(13-20)26(34)32(4)16-29-23/h5-14,16,30H,1-4H3,(H,31,33)
InChIKey
ZGBGPEDJXCYQPH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
22
Fraction Csp3
0.19
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
2
Molar refractivity
134.48
TPSA
99.81
LogP / Solubility
WLOGP
5.04
MLOGP
4.46
XLogP3
4.2
Consensus LogP
4.57
Log S (ESOL)
-5.96
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.9
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.38
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)
-1.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
Customers Also Viewed
-
-
2-(trifluoromethyl)pyrimidine-4-carboxylic acid
- CAS RN: 878742-59-7
- Product Code: SSC-198223
-
5-Bromomethyl-2-methyl-2H-pyrazole-3-carboxylic acid methyl ester
- CAS RN: 878744-19-5
- Product Code: SSC-198224
-
5-Bromomethyl-1-methyl-1H-pyrazole-3-carboxylicacidmethylester
- CAS RN: 878744-22-0
- Product Code: SSC-198225
-
METHYL 2-TRIFLUOROMETHYL-4-PYRIMIDINE CARBOXYLATE
- CAS RN: 878745-51-8
- Product Code: SSC-198226
-
