![CAS 214697-26-4 4-AMINO-5-(3-BROMOPHENYL)-7-(6-MORPHOLINO-PYRIDIN-3-YL)PYRIDO[2,3-D]PYRIMIDINE DIHYDROCHLORIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/214697-26-4.gif)
CAS RN: 214697-26-4
4-AMINO-5-(3-BROMOPHENYL)-7-(6-MORPHOLINO-PYRIDIN-3-YL)PYRIDO[2,3-D]PYRIMIDINE DIHYDROCHLORIDE
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- Product code: starshine_CAS214697-26-4
- Purity/Analytical Methods: >99.0%
214697-26-4 / 5-(3-bromophenyl)-7-(6-morpholin-4-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-4-amine
Basic Information
CAS
214697-26-4
Multi CAS
No
Molecular Formula
C22H19BrN6O
Molecular Weight
463.300000
Exact Mass
462.080370
SMILES
C1COCCN1C2=NC=C(C=C2)C3=NC4=NC=NC(=C4C(=C3)C5=CC(=CC=C5)Br)N
InChI
InChI=1S/C22H19BrN6O/c23-16-3-1-2-14(10-16)17-11-18(28-22-20(17)21(24)26-13-27-22)15-4-5-19(25-12-15)29-6-8-30-9-7-29/h1-5,10-13H,6-9H2,(H2,24,26,27,28)
InChIKey
RQCXKDWOCUJWQZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
22
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
1
Molar refractivity
121.14
TPSA
90.05
LogP / Solubility
WLOGP
3.94
MLOGP
3.49
XLogP3
3.4
Consensus LogP
3.61
Log S (ESOL)
-5.54
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.3
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)
-2.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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