4-amino-N-(4-methoxyphenyl)-2-(3-quinolin-3-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxamide

C27H27N7O2 — CID 172594342

IUPAC4-amino-N-(4-methoxyphenyl)-2-(3-quinolin-3-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxamide
SMILESCOc1ccc(NC(=O)c2cnc(N3C4CCC3CN(c3cnc5ccccc5c3)C4)nc2N)cc1
InChIInChI=1S/C27H27N7O2/c1-36-22-10-6-18(7-11-22)31-26(35)23-14-30-27(32-25(23)28)34-19-8-9-20(34)16-33(15-19)21-12-17-4-2-3-5-24(17)29-13-21/h2-7,10-14,19-20H,8-9,15-16H2,1H3,(H,31,35)(H2,28,30,32)
InChIKeyGBCADQYEAJJGHP-UHFFFAOYSA-N
MW481.56 g/mol
LogP3.73
Rot. Bonds5

About 4-amino-N-(4-methoxyphenyl)-2-(3-quinolin-3-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxamide

4-amino-N-(4-methoxyphenyl)-2-(3-quinolin-3-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxamide (PubChem CID 172594342) has the molecular formula C27H27N7O2 and a molecular weight of 481.56 g/mol. Its IUPAC name is 4-amino-N-(4-methoxyphenyl)-2-(3-quinolin-3-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-(4-methoxyphenyl)-2-(3-quinolin-3-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxamide
PubChem CID172594342
Molecular FormulaC27H27N7O2
Molecular Weight481.56 g/mol
Exact Mass481.22
IUPAC Name4-amino-N-(4-methoxyphenyl)-2-(3-quinolin-3-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxamide
SMILESCOc1ccc(NC(=O)c2cnc(N3C4CCC3CN(c3cnc5ccccc5c3)C4)nc2N)cc1
InChIInChI=1S/C27H27N7O2/c1-36-22-10-6-18(7-11-22)31-26(35)23-14-30-27(32-25(23)28)34-19-8-9-20(34)16-33(15-19)21-12-17-4-2-3-5-24(17)29-13-21/h2-7,10-14,19-20H,8-9,15-16H2,1H3,(H,31,35)(H2,28,30,32)
InChIKeyGBCADQYEAJJGHP-UHFFFAOYSA-N
XLogP3.73
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-amino-N-(4-methoxyphenyl)-2-(3-quinolin-3-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxamide 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-amino-2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-N-(4-methoxyphenyl)pyrimidine-5-carboxamide
CID 172594354
4-amino-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(4-methoxyphenyl)pyrimidine-5-carboxamide
CID 53144015
4-amino-N-(4-ethoxyphenyl)-2-(3-methylpiperidin-1-yl)pyrimidine-5-carboxamide
CID 53490819
4-amino-N-(4-ethoxyphenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)pyrimidine-5-carboxamide
CID 53336252
4-amino-2-(azepan-1-yl)-N-(4-ethoxyphenyl)pyrimidine-5-carboxamide
CID 53490821
ethyl 4-amino-2-(3-pyridin-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxylate
CID 172594366
4-amino-N-(4-ethoxyphenyl)-2-thiomorpholin-4-ylpyrimidine-5-carboxamide
CID 53144022
4-amino-N-phenyl-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 53336276
4-amino-2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-phenylpyrimidine-5-carboxamide
CID 53336281
4-amino-2-(4-ethylpiperazin-1-yl)-N-phenylpyrimidine-5-carboxamide
CID 53143924
2,4,5-trimethoxy-N-quinolin-3-ylbenzamide
CID 18146468
methyl 1-quinolin-3-ylazetidine-2-carboxylate
CID 112581415

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(4-methoxyphenyl)-2-(3-quinolin-3-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-N-(4-methoxyphenyl)-2-(3-quinolin-3-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxamide (CID 172594342) is 4-amino-N-(4-methoxyphenyl)-2-(3-quinolin-3-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-N-(4-methoxyphenyl)-2-(3-quinolin-3-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-N-(4-methoxyphenyl)-2-(3-quinolin-3-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxamide is COc1ccc(NC(=O)c2cnc(N3C4CCC3CN(c3cnc5ccccc5c3)C4)nc2N)cc1.
What is the InChIKey of 4-amino-N-(4-methoxyphenyl)-2-(3-quinolin-3-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxamide?
The InChIKey is GBCADQYEAJJGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O2/c1-36-22-10-6-18(7-11-22)31-26(35)23-14-30-27(32-25(23)28)34-19-8-9-20(34)16-33(15-19)21-12-17-4-2-3-5-24(17)29-13-21/h2-7,10-14,19-20H,8-9,15-16H2,1H3,(H,31,35)(H2,28,30,32).
What are the key properties of 4-amino-N-(4-methoxyphenyl)-2-(3-quinolin-3-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxamide?
4-amino-N-(4-methoxyphenyl)-2-(3-quinolin-3-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxamide has a molecular weight of 481.56 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(4-methoxyphenyl)-2-(3-quinolin-3-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 172594342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).