![CAS 864249-60-5 2-[[(2S)-2-Amino-3-phenylpropyl]amino]-3-methyl-5-(2-naphthalenyl)-6-(4-pyridinyl)-4(3H)-pyrimidinone dihydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/864249-60-5.gif)
CAS RN: 864249-60-5
2-[[(2S)-2-Amino-3-phenylpropyl]amino]-3-methyl-5-(2-naphthalenyl)-6-(4-pyridinyl)-4(3H)-pyrimidinone dihydrochloride
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4 package records3 with current stock2 grade groups
- Product code: starshine_CAS864249-60-5
- Purity/Analytical Methods: >99.0%
864249-60-5 / 2-[[(2S)-2-amino-3-phenylpropyl]amino]-3-methyl-5-naphthalen-2-yl-6-pyridin-4-ylpyrimidin-4-one
Basic Information
CAS
864249-60-5
Multi CAS
Yes
Molecular Formula
C29H27N5O
Molecular Weight
461.600000
Exact Mass
461.221561
InChI
InChI=1S/C29H27N5O/c1-34-28(35)26(24-12-11-21-9-5-6-10-23(21)18-24)27(22-13-15-31-16-14-22)33-29(34)32-19-25(30)17-20-7-3-2-4-8-20/h2-16,18,25H,17,19,30H2,1H3,(H,32,33)/t25-/m0/s1
InChIKey
RQVKVJIRFKVPBF-VWLOTQADSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
28
Fraction Csp3
0.14
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
2
Molar refractivity
142.26
TPSA
85.83
LogP / Solubility
WLOGP
4.64
MLOGP
4.12
XLogP3
3.8
Consensus LogP
4.19
Log S (ESOL)
-5.76
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.36
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)
-2.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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