(4-aminoquinazolin-2-yl)methyl 6-(azepan-1-yl)pyridine-3-carboxylate

C21H23N5O2 — CID 38727411

IUPAC(4-aminoquinazolin-2-yl)methyl 6-(azepan-1-yl)pyridine-3-carboxylate
SMILESNc1nc(COC(=O)c2ccc(N3CCCCCC3)nc2)nc2ccccc12
InChIInChI=1S/C21H23N5O2/c22-20-16-7-3-4-8-17(16)24-18(25-20)14-28-21(27)15-9-10-19(23-13-15)26-11-5-1-2-6-12-26/h3-4,7-10,13H,1-2,5-6,11-12,14H2,(H2,22,24,25)
InChIKeyPGJWFUCDVUTQMP-UHFFFAOYSA-N
MW377.45 g/mol
LogP3.34
Rot. Bonds4

About (4-aminoquinazolin-2-yl)methyl 6-(azepan-1-yl)pyridine-3-carboxylate

(4-aminoquinazolin-2-yl)methyl 6-(azepan-1-yl)pyridine-3-carboxylate (PubChem CID 38727411) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is (4-aminoquinazolin-2-yl)methyl 6-(azepan-1-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Name(4-aminoquinazolin-2-yl)methyl 6-(azepan-1-yl)pyridine-3-carboxylate
PubChem CID38727411
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name(4-aminoquinazolin-2-yl)methyl 6-(azepan-1-yl)pyridine-3-carboxylate
SMILESNc1nc(COC(=O)c2ccc(N3CCCCCC3)nc2)nc2ccccc12
InChIInChI=1S/C21H23N5O2/c22-20-16-7-3-4-8-17(16)24-18(25-20)14-28-21(27)15-9-10-19(23-13-15)26-11-5-1-2-6-12-26/h3-4,7-10,13H,1-2,5-6,11-12,14H2,(H2,22,24,25)
InChIKeyPGJWFUCDVUTQMP-UHFFFAOYSA-N
XLogP3.34
TPSA94.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4-aminoquinazolin-2-yl)methyl 6-(azepan-1-yl)pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-aminoquinazolin-2-yl)methyl 4-methoxybenzoate
CID 9451944
6-piperidin-1-ylpyridine-3-carboxylic acid
CID 2794761
(4-aminoquinazolin-2-yl)methyl 2-(2-oxoazepan-1-yl)acetate
CID 27910056
ethyl 6-[4-(5-ethoxycarbonyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 32800544
(4-aminoquinazolin-2-yl)methyl 3-fluoro-4-methoxybenzoate
CID 17416373
(4-aminoquinazolin-2-yl)methyl 2,6-dimethoxybenzoate
CID 9451142
(4-aminoquinazolin-2-yl)methyl 3-morpholin-4-ylsulfonylbenzoate
CID 55453230
6-piperidin-1-ylpyridine-3-carboxamide;dihydrochloride
CID 69276901
ethyl 6-(4-benzoyl-1,4-diazepan-1-yl)pyridine-3-carboxylate
CID 36730820
(4-aminoquinazolin-2-yl)methyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 55453944
(4-aminoquinazolin-2-yl)methyl 4-chloro-3-(diethylsulfamoyl)benzoate
CID 27911696
(4-aminoquinazolin-2-yl)methyl 3-phenoxypropanoate
CID 27914976

Frequently Asked Questions

What is the IUPAC name of (4-aminoquinazolin-2-yl)methyl 6-(azepan-1-yl)pyridine-3-carboxylate?
The IUPAC name of (4-aminoquinazolin-2-yl)methyl 6-(azepan-1-yl)pyridine-3-carboxylate (CID 38727411) is (4-aminoquinazolin-2-yl)methyl 6-(azepan-1-yl)pyridine-3-carboxylate.
What is the SMILES notation for (4-aminoquinazolin-2-yl)methyl 6-(azepan-1-yl)pyridine-3-carboxylate?
The canonical SMILES for (4-aminoquinazolin-2-yl)methyl 6-(azepan-1-yl)pyridine-3-carboxylate is Nc1nc(COC(=O)c2ccc(N3CCCCCC3)nc2)nc2ccccc12.
What is the InChIKey of (4-aminoquinazolin-2-yl)methyl 6-(azepan-1-yl)pyridine-3-carboxylate?
The InChIKey is PGJWFUCDVUTQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c22-20-16-7-3-4-8-17(16)24-18(25-20)14-28-21(27)15-9-10-19(23-13-15)26-11-5-1-2-6-12-26/h3-4,7-10,13H,1-2,5-6,11-12,14H2,(H2,22,24,25).
What are the key properties of (4-aminoquinazolin-2-yl)methyl 6-(azepan-1-yl)pyridine-3-carboxylate?
(4-aminoquinazolin-2-yl)methyl 6-(azepan-1-yl)pyridine-3-carboxylate has a molecular weight of 377.45 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminoquinazolin-2-yl)methyl 6-(azepan-1-yl)pyridine-3-carboxylate is sourced from PubChem (CID 38727411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).