2-chloro-N-(4-phenyl-3-pyridinyl)pyrimidine-4-carboxamide;2-chloropyrimidine-4-carboxylic acid;deuterio(fluoro)methane;4-phenylpyridin-3-amine

C33H27Cl2FN8O3 — CID 158227157

IUPAC2-chloro-N-(4-phenyl-3-pyridinyl)pyrimidine-4-carboxamide;2-chloropyrimidine-4-carboxylic acid;deuterio(fluoro)methane;4-phenylpyridin-3-amine
SMILESNc1cnccc1-c1ccccc1.O=C(Nc1cnccc1-c1ccccc1)c1ccnc(Cl)n1.O=C(O)c1ccnc(Cl)n1.[2H]CF
InChIInChI=1S/C16H11ClN4O.C11H10N2.C5H3ClN2O2.CH3F/c17-16-19-9-7-13(21-16)15(22)20-14-10-18-8-6-12(14)11-4-2-1-3-5-11;12-11-8-13-7-6-10(11)9-4-2-1-3-5-9;6-5-7-2-1-3(8-5)4(9)10;1-2/h1-10H,(H,20,22);1-8H,12H2;1-2H,(H,9,10);1H3/i;;;1D
InChIKeyGDXWMBDBPPZWSQ-PBJKEDEQSA-N
MW674.54 g/mol
LogP7.19
Rot. Bonds5

About 2-chloro-N-(4-phenyl-3-pyridinyl)pyrimidine-4-carboxamide;2-chloropyrimidine-4-carboxylic acid;deuterio(fluoro)methane;4-phenylpyridin-3-amine

2-chloro-N-(4-phenyl-3-pyridinyl)pyrimidine-4-carboxamide;2-chloropyrimidine-4-carboxylic acid;deuterio(fluoro)methane;4-phenylpyridin-3-amine (PubChem CID 158227157) has the molecular formula C33H27Cl2FN8O3 and a molecular weight of 674.54 g/mol. Its IUPAC name is 2-chloro-N-(4-phenyl-3-pyridinyl)pyrimidine-4-carboxamide;2-chloropyrimidine-4-carboxylic acid;deuterio(fluoro)methane;4-phenylpyridin-3-amine.

Molecular Properties

Compound Name2-chloro-N-(4-phenyl-3-pyridinyl)pyrimidine-4-carboxamide;2-chloropyrimidine-4-carboxylic acid;deuterio(fluoro)methane;4-phenylpyridin-3-amine
PubChem CID158227157
Molecular FormulaC33H27Cl2FN8O3
Molecular Weight674.54 g/mol
Exact Mass673.16
IUPAC Name2-chloro-N-(4-phenyl-3-pyridinyl)pyrimidine-4-carboxamide;2-chloropyrimidine-4-carboxylic acid;deuterio(fluoro)methane;4-phenylpyridin-3-amine
SMILESNc1cnccc1-c1ccccc1.O=C(Nc1cnccc1-c1ccccc1)c1ccnc(Cl)n1.O=C(O)c1ccnc(Cl)n1.[2H]CF
InChIInChI=1S/C16H11ClN4O.C11H10N2.C5H3ClN2O2.CH3F/c17-16-19-9-7-13(21-16)15(22)20-14-10-18-8-6-12(14)11-4-2-1-3-5-11;12-11-8-13-7-6-10(11)9-4-2-1-3-5-9;6-5-7-2-1-3(8-5)4(9)10;1-2/h1-10H,(H,20,22);1-8H,12H2;1-2H,(H,9,10);1H3/i;;;1D
InChIKeyGDXWMBDBPPZWSQ-PBJKEDEQSA-N
XLogP7.19
TPSA169.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.54
LogP ≤ 57.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Launch Full Analysis

Related Compounds

5-[[2-(2-Piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]pyridine-2-carboxylic acid
CID 67128133
5-(Trifluoromethyl)-2-(7-(3-(trifluoromethyl)pyridin-2-yl)-1,8-naphthyridin-4-ylamino)pyrimidine-4-carboxylic acid
CID 49863802
5-[[5-[[2-Methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]pyridine-2-carboxylic acid
CID 67427766
6-[(3-Fluoro-2-pyridinyl)methylamino]-2-[5-(trifluoromethyl)-3-pyridinyl]pyrimidine-4-carboxylic acid;methylurea
CID 90314866
N-[5-(2-fluorophenyl)-3-pyridinyl]-2-[(6-methyl-3-pyridinyl)amino]pyrimidine-4-carboxamide
CID 134543164
2-amino-N-[4-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]pyrimidine-4-carboxamide;2-aminopyrimidine-4-carboxylic acid;deuterio(fluoro)methane;4-(4,4-difluoropiperidin-1-yl)pyridin-3-amine;methane
CID 160207001
2-[4-[[(1S)-1-(3,5-difluorophenyl)-3-iminopropyl]carbamoyl]piperazin-1-yl]pyrimidine-4-carboxylic acid
CID 166860449
2-[3-fluoro-4-[(8-methylisoquinolin-1-yl)-[(3R)-piperidin-3-yl]carbamoyl]anilino]pyrimidine-4-carboxylic acid
CID 172533201
2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-[[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyridine-4-carbonyl]amino]methyl]-6-(pyrazin-2-ylamino)pyridine-4-carboxylic acid
CID 172702868
2-[8-[(3-Methyl-2-pyridinyl)methyl]-2,4-dioxo-3-(4-phenylphenyl)-1,3,8-triazaspiro[4.5]decan-1-yl]pyrimidine-4-carboxylic acid
CID 49848137
2-[[2-(2-Piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid
CID 66836499
5-Methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-2-carboxylic acid
CID 69229004

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-phenyl-3-pyridinyl)pyrimidine-4-carboxamide;2-chloropyrimidine-4-carboxylic acid;deuterio(fluoro)methane;4-phenylpyridin-3-amine?
The IUPAC name of 2-chloro-N-(4-phenyl-3-pyridinyl)pyrimidine-4-carboxamide;2-chloropyrimidine-4-carboxylic acid;deuterio(fluoro)methane;4-phenylpyridin-3-amine (CID 158227157) is 2-chloro-N-(4-phenyl-3-pyridinyl)pyrimidine-4-carboxamide;2-chloropyrimidine-4-carboxylic acid;deuterio(fluoro)methane;4-phenylpyridin-3-amine.
What is the SMILES notation for 2-chloro-N-(4-phenyl-3-pyridinyl)pyrimidine-4-carboxamide;2-chloropyrimidine-4-carboxylic acid;deuterio(fluoro)methane;4-phenylpyridin-3-amine?
The canonical SMILES for 2-chloro-N-(4-phenyl-3-pyridinyl)pyrimidine-4-carboxamide;2-chloropyrimidine-4-carboxylic acid;deuterio(fluoro)methane;4-phenylpyridin-3-amine is Nc1cnccc1-c1ccccc1.O=C(Nc1cnccc1-c1ccccc1)c1ccnc(Cl)n1.O=C(O)c1ccnc(Cl)n1.[2H]CF.
What is the InChIKey of 2-chloro-N-(4-phenyl-3-pyridinyl)pyrimidine-4-carboxamide;2-chloropyrimidine-4-carboxylic acid;deuterio(fluoro)methane;4-phenylpyridin-3-amine?
The InChIKey is GDXWMBDBPPZWSQ-PBJKEDEQSA-N. The full InChI is InChI=1S/C16H11ClN4O.C11H10N2.C5H3ClN2O2.CH3F/c17-16-19-9-7-13(21-16)15(22)20-14-10-18-8-6-12(14)11-4-2-1-3-5-11;12-11-8-13-7-6-10(11)9-4-2-1-3-5-9;6-5-7-2-1-3(8-5)4(9)10;1-2/h1-10H,(H,20,22);1-8H,12H2;1-2H,(H,9,10);1H3/i;;;1D.
What are the key properties of 2-chloro-N-(4-phenyl-3-pyridinyl)pyrimidine-4-carboxamide;2-chloropyrimidine-4-carboxylic acid;deuterio(fluoro)methane;4-phenylpyridin-3-amine?
2-chloro-N-(4-phenyl-3-pyridinyl)pyrimidine-4-carboxamide;2-chloropyrimidine-4-carboxylic acid;deuterio(fluoro)methane;4-phenylpyridin-3-amine has a molecular weight of 674.54 g/mol, XLogP of 7.19, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-phenyl-3-pyridinyl)pyrimidine-4-carboxamide;2-chloropyrimidine-4-carboxylic acid;deuterio(fluoro)methane;4-phenylpyridin-3-amine is sourced from PubChem (CID 158227157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).