![CAS 1418747-15-5 1-Azetidinecarboxylic acid, 3-[(3,4-dihydro-4-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-, 1,1-dimethylethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1418747-15-5.gif)
CAS RN: 1418747-15-5
1-Azetidinecarboxylic acid, 3-[(3,4-dihydro-4-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-, 1,1-dimethylethyl ester
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6 package records6 with current stock1 grade group
- Product code: starshine_CAS1418747-15-5
- Purity/Analytical Methods: >99.0%
1418747-15-5 / tert-butyl 3-[(4-oxo-3H-pyrido[2,3-d]pyrimidin-2-yl)amino]azetidine-1-carboxylate
Basic Information
CAS
1418747-15-5
Multi CAS
No
Molecular Formula
C15H19N5O3
Molecular Weight
317.340000
Exact Mass
317.148789
SMILES
CC(C)(C)OC(=O)N1CC(C1)NC2=NC3=C(C=CC=N3)C(=O)N2
InChI
InChI=1S/C15H19N5O3/c1-15(2,3)23-14(22)20-7-9(8-20)17-13-18-11-10(12(21)19-13)5-4-6-16-11/h4-6,9H,7-8H2,1-3H3,(H2,16,17,18,19,21)
InChIKey
CKUDSTVQYFRZJW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
10
Fraction Csp3
0.47
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
2
Molar refractivity
85.38
TPSA
100.21
LogP / Solubility
WLOGP
1.35
MLOGP
1.2
XLogP3
0.5
Consensus LogP
1.02
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.08
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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