9-amino-N-[3-(2-methylpyrimidin-4-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide

C21H26N4O — CID 120985661

IUPAC9-amino-N-[3-(2-methylpyrimidin-4-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide
SMILESCc1nccc(-c2cccc(NC(=O)C3CC4CCCC(C3)C4N)c2)n1
InChIInChI=1S/C21H26N4O/c1-13-23-9-8-19(24-13)14-4-3-7-18(12-14)25-21(26)17-10-15-5-2-6-16(11-17)20(15)22/h3-4,7-9,12,15-17,20H,2,5-6,10-11,22H2,1H3,(H,25,26)
InChIKeyXKRPXJNAHLYCMN-UHFFFAOYSA-N
MW350.47 g/mol
LogP3.54
Rot. Bonds3

About 9-amino-N-[3-(2-methylpyrimidin-4-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide

9-amino-N-[3-(2-methylpyrimidin-4-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide (PubChem CID 120985661) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 9-amino-N-[3-(2-methylpyrimidin-4-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide.

Molecular Properties

Compound Name9-amino-N-[3-(2-methylpyrimidin-4-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide
PubChem CID120985661
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name9-amino-N-[3-(2-methylpyrimidin-4-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide
SMILESCc1nccc(-c2cccc(NC(=O)C3CC4CCCC(C3)C4N)c2)n1
InChIInChI=1S/C21H26N4O/c1-13-23-9-8-19(24-13)14-4-3-7-18(12-14)25-21(26)17-10-15-5-2-6-16(11-17)20(15)22/h3-4,7-9,12,15-17,20H,2,5-6,10-11,22H2,1H3,(H,25,26)
InChIKeyXKRPXJNAHLYCMN-UHFFFAOYSA-N
XLogP3.54
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(2-methylpyrimidin-4-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119280482
2-[[3-(2-methylpyrimidin-4-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 119180289
9-amino-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120985667
N-[3-(2-methylpyrimidin-4-yl)phenyl]piperidine-2-carboxamide;hydrochloride
CID 119280479
9-amino-N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120988682
9-amino-N-[3-(1,3-oxazol-5-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120986715
9-amino-N-[3-(2-methylpropanoylamino)phenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120985581
N-[(1R,2S)-2-methylcyclohexyl]-N'-[3-(2-methylpyrimidin-4-yl)phenyl]oxamide
CID 94193234
cis-(1R,2S)-2-(2-methoxyphenyl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]cyclopropane-1-carboxamide
CID 99800995
cis-(1S,2R)-2-(2-methoxyphenyl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]cyclopropane-1-carboxamide
CID 99801001
4-acetyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-1,4-diazepane-1-carboxamide
CID 72874124
9-amino-N-[3-(methoxymethyl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120985468

Frequently Asked Questions

What is the IUPAC name of 9-amino-N-[3-(2-methylpyrimidin-4-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide?
The IUPAC name of 9-amino-N-[3-(2-methylpyrimidin-4-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide (CID 120985661) is 9-amino-N-[3-(2-methylpyrimidin-4-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide.
What is the SMILES notation for 9-amino-N-[3-(2-methylpyrimidin-4-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide?
The canonical SMILES for 9-amino-N-[3-(2-methylpyrimidin-4-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide is Cc1nccc(-c2cccc(NC(=O)C3CC4CCCC(C3)C4N)c2)n1.
What is the InChIKey of 9-amino-N-[3-(2-methylpyrimidin-4-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide?
The InChIKey is XKRPXJNAHLYCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c1-13-23-9-8-19(24-13)14-4-3-7-18(12-14)25-21(26)17-10-15-5-2-6-16(11-17)20(15)22/h3-4,7-9,12,15-17,20H,2,5-6,10-11,22H2,1H3,(H,25,26).
What are the key properties of 9-amino-N-[3-(2-methylpyrimidin-4-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide?
9-amino-N-[3-(2-methylpyrimidin-4-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide has a molecular weight of 350.47 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-N-[3-(2-methylpyrimidin-4-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide is sourced from PubChem (CID 120985661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).