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CAS 1185144-54-0 N-(4-AMINO-6,7-DIMETHOXYQUINAZOL-2-YL)-N-METHYL-D3-2-CYANOETHYLAMINE molecular structure lightbox
CAS RN: 1185144-54-0

N-(4-AMINO-6,7-DIMETHOXYQUINAZOL-2-YL)-N-METHYL-D3-2-CYANOETHYLAMINE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260307 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1185144-54-0
  • Purity/Analytical Methods: >99.0%
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1185144-54-0 / 3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-(trideuteriomethyl)amino]propanenitrile

N-(4-Amino-6,7-dimethoxyquinazol-2-yl)-N-(methyl-d3)-2-cyanoethylamine | 3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-(trideuteriomethyl)amino]propanenitrile | 3-[(4-Amino-6,7-dimethoxy-2-quinazolinyl)(methyl-d3)amino]propanenitrile;

Standard CAS: 1185144-54-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1185144-54-0
Multi CAS
No
Molecular Formula
C14H17N5O2
Molecular Weight
290.340000
Exact Mass
290.157055
SMILES
[2H]C([2H])([2H])N(CCC#N)C1=NC2=CC(=C(C=C2C(=N1)N)OC)OC
InChI
InChI=1S/C14H17N5O2/c1-19(6-4-5-15)14-17-10-8-12(21-3)11(20-2)7-9(10)13(16)18-14/h7-8H,4,6H2,1-3H3,(H2,16,17,18)/i1D3
InChIKey
CCOVXHZDHACRNQ-FIBGUPNXSA-N
Synonyms
N-(4-Amino-6,7-dimethoxyquinazol-2-yl)-N-(methyl-d3)-2-cyanoethylamine 3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-(trideuteriomethyl)amino]propanenitrile 3-[(4-Amino-6,7-dimethoxy-2-quinazolinyl)(methyl-d3)amino]propanenitrile; N-(4-AMINO-6,7-DIMETHOXYQUINAZOL-2-YL)-N-METHYL-D3-2-CYANOETHYLAMINE

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
10
Fraction Csp3
0.36
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
1
Molar refractivity
80.55
TPSA
97.29

LogP / Solubility

WLOGP
1.58
MLOGP
1.4
XLogP3
1.3
Consensus LogP
1.43
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.44
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.35

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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