2-(butan-2-ylamino)-4-(2-fluorophenyl)-N-(2-methylcyclohexyl)pyrimidine-5-carboxamide;2-[(2,6-dimethoxyphenyl)methylamino]-4-(2-fluorophenyl)-N-methyl-N-(2-methylpropyl)pyrimidine-5-carboxamide;4-(2-fluorophenyl)-N-(2-methylcyclohexyl)-2-morpholin-4-ylpyrimidine-5-carboxamide;N-[2-[[5-(4-methylpiperidine-1-carbonyl)-4-(4-phenylphenyl)pyrimidin-2-yl]amino]ethyl]acetamide;molecular hydrogen

C96H122F3N17O8 — CID 159813355

IUPAC2-(butan-2-ylamino)-4-(2-fluorophenyl)-N-(2-methylcyclohexyl)pyrimidine-5-carboxamide;2-[(2,6-dimethoxyphenyl)methylamino]-4-(2-fluorophenyl)-N-methyl-N-(2-methylpropyl)pyrimidine-5-carboxamide;4-(2-fluorophenyl)-N-(2-methylcyclohexyl)-2-morpholin-4-ylpyrimidine-5-carboxamide;N-[2-[[5-(4-methylpiperidine-1-carbonyl)-4-(4-phenylphenyl)pyrimidin-2-yl]amino]ethyl]acetamide;molecular hydrogen
SMILESCC(=O)NCCNc1ncc(C(=O)N2CCC(C)CC2)c(-c2ccc(-c3ccccc3)cc2)n1.CC1CCCCC1NC(=O)c1cnc(N2CCOCC2)nc1-c1ccccc1F.CCC(C)Nc1ncc(C(=O)NC2CCCCC2C)c(-c2ccccc2F)n1.COc1cccc(OC)c1CNc1ncc(C(=O)N(C)CC(C)C)c(-c2ccccc2F)n1.[H][H].[H][H].[H][H]
InChIInChI=1S/C27H31N5O2.C25H29FN4O3.C22H27FN4O2.C22H29FN4O.3H2/c1-19-12-16-32(17-13-19)26(34)24-18-30-27(29-15-14-28-20(2)33)31-25(24)23-10-8-22(9-11-23)21-6-4-3-5-7-21;1-16(2)15-30(3)24(31)19-14-28-25(29-23(19)17-9-6-7-10-20(17)26)27-13-18-21(32-4)11-8-12-22(18)33-5;1-15-6-2-5-9-19(15)25-21(28)17-14-24-22(27-10-12-29-13-11-27)26-20(17)16-7-3-4-8-18(16)23;1-4-15(3)25-22-24-13-17(20(27-22)16-10-6-7-11-18(16)23)21(28)26-19-12-8-5-9-14(19)2;;;/h3-11,18-19H,12-17H2,1-2H3,(H,28,33)(H,29,30,31);6-12,14,16H,13,15H2,1-5H3,(H,27,28,29);3-4,7-8,14-15,19H,2,5-6,9-13H2,1H3,(H,25,28);6-7,10-11,13-15,19H,4-5,8-9,12H2,1-3H3,(H,26,28)(H,24,25,27);3*1H
InChIKeyNLHRAPTWEZYHMQ-UHFFFAOYSA-N
MW1699.14 g/mol
LogP17.84
Rot. Bonds26

About 2-(butan-2-ylamino)-4-(2-fluorophenyl)-N-(2-methylcyclohexyl)pyrimidine-5-carboxamide;2-[(2,6-dimethoxyphenyl)methylamino]-4-(2-fluorophenyl)-N-methyl-N-(2-methylpropyl)pyrimidine-5-carboxamide;4-(2-fluorophenyl)-N-(2-methylcyclohexyl)-2-morpholin-4-ylpyrimidine-5-carboxamide;N-[2-[[5-(4-methylpiperidine-1-carbonyl)-4-(4-phenylphenyl)pyrimidin-2-yl]amino]ethyl]acetamide;molecular hydrogen

2-(butan-2-ylamino)-4-(2-fluorophenyl)-N-(2-methylcyclohexyl)pyrimidine-5-carboxamide;2-[(2,6-dimethoxyphenyl)methylamino]-4-(2-fluorophenyl)-N-methyl-N-(2-methylpropyl)pyrimidine-5-carboxamide;4-(2-fluorophenyl)-N-(2-methylcyclohexyl)-2-morpholin-4-ylpyrimidine-5-carboxamide;N-[2-[[5-(4-methylpiperidine-1-carbonyl)-4-(4-phenylphenyl)pyrimidin-2-yl]amino]ethyl]acetamide;molecular hydrogen (PubChem CID 159813355) has the molecular formula C96H122F3N17O8 and a molecular weight of 1699.14 g/mol. Its IUPAC name is 2-(butan-2-ylamino)-4-(2-fluorophenyl)-N-(2-methylcyclohexyl)pyrimidine-5-carboxamide;2-[(2,6-dimethoxyphenyl)methylamino]-4-(2-fluorophenyl)-N-methyl-N-(2-methylpropyl)pyrimidine-5-carboxamide;4-(2-fluorophenyl)-N-(2-methylcyclohexyl)-2-morpholin-4-ylpyrimidine-5-carboxamide;N-[2-[[5-(4-methylpiperidine-1-carbonyl)-4-(4-phenylphenyl)pyrimidin-2-yl]amino]ethyl]acetamide;molecular hydrogen.

Molecular Properties

Compound Name2-(butan-2-ylamino)-4-(2-fluorophenyl)-N-(2-methylcyclohexyl)pyrimidine-5-carboxamide;2-[(2,6-dimethoxyphenyl)methylamino]-4-(2-fluorophenyl)-N-methyl-N-(2-methylpropyl)pyrimidine-5-carboxamide;4-(2-fluorophenyl)-N-(2-methylcyclohexyl)-2-morpholin-4-ylpyrimidine-5-carboxamide;N-[2-[[5-(4-methylpiperidine-1-carbonyl)-4-(4-phenylphenyl)pyrimidin-2-yl]amino]ethyl]acetamide;molecular hydrogen
PubChem CID159813355
Molecular FormulaC96H122F3N17O8
Molecular Weight1699.14 g/mol
Exact Mass1697.96
IUPAC Name2-(butan-2-ylamino)-4-(2-fluorophenyl)-N-(2-methylcyclohexyl)pyrimidine-5-carboxamide;2-[(2,6-dimethoxyphenyl)methylamino]-4-(2-fluorophenyl)-N-methyl-N-(2-methylpropyl)pyrimidine-5-carboxamide;4-(2-fluorophenyl)-N-(2-methylcyclohexyl)-2-morpholin-4-ylpyrimidine-5-carboxamide;N-[2-[[5-(4-methylpiperidine-1-carbonyl)-4-(4-phenylphenyl)pyrimidin-2-yl]amino]ethyl]acetamide;molecular hydrogen
SMILESCC(=O)NCCNc1ncc(C(=O)N2CCC(C)CC2)c(-c2ccc(-c3ccccc3)cc2)n1.CC1CCCCC1NC(=O)c1cnc(N2CCOCC2)nc1-c1ccccc1F.CCC(C)Nc1ncc(C(=O)NC2CCCCC2C)c(-c2ccccc2F)n1.COc1cccc(OC)c1CNc1ncc(C(=O)N(C)CC(C)C)c(-c2ccccc2F)n1.[H][H].[H][H].[H][H]
InChIInChI=1S/C27H31N5O2.C25H29FN4O3.C22H27FN4O2.C22H29FN4O.3H2/c1-19-12-16-32(17-13-19)26(34)24-18-30-27(29-15-14-28-20(2)33)31-25(24)23-10-8-22(9-11-23)21-6-4-3-5-7-21;1-16(2)15-30(3)24(31)19-14-28-25(29-23(19)17-9-6-7-10-20(17)26)27-13-18-21(32-4)11-8-12-22(18)33-5;1-15-6-2-5-9-19(15)25-21(28)17-14-24-22(27-10-12-29-13-11-27)26-20(17)16-7-3-4-8-18(16)23;1-4-15(3)25-22-24-13-17(20(27-22)16-10-6-7-11-18(16)23)21(28)26-19-12-8-5-9-14(19)2;;;/h3-11,18-19H,12-17H2,1-2H3,(H,28,33)(H,29,30,31);6-12,14,16H,13,15H2,1-5H3,(H,27,28,29);3-4,7-8,14-15,19H,2,5-6,9-13H2,1H3,(H,25,28);6-7,10-11,13-15,19H,4-5,8-9,12H2,1-3H3,(H,26,28)(H,24,25,27);3*1H
InChIKeyNLHRAPTWEZYHMQ-UHFFFAOYSA-N
XLogP17.84
TPSA298.06 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds26
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001699.14
LogP ≤ 517.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(butan-2-ylamino)-4-(2-fluorophenyl)-N-(2-methylcyclohexyl)pyrimidine-5-carboxamide;2-[(2,6-dimethoxyphenyl)methylamino]-4-(2-fluorophenyl)-N-methyl-N-(2-methylpropyl)pyrimidine-5-carboxamide;4-(2-fluorophenyl)-N-(2-methylcyclohexyl)-2-morpholin-4-ylpyrimidine-5-carboxamide;N-[2-[[5-(4-methylpiperidine-1-carbonyl)-4-(4-phenylphenyl)pyrimidin-2-yl]amino]ethyl]acetamide;molecular hydrogen with MolForge

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Related Compounds

2-[(2,6-dimethoxyphenyl)methylamino]-4-(2-fluorophenyl)-N-methyl-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 59421304
N-[3-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-[[2-[3,5-difluoro-2,6-dimethoxy-4-[3-(methylamino)-6-[[3-methyl-5-(prop-2-enoylamino)-4-pyridinyl]amino]-1,7-naphthyridine-2-carbonyl]phenyl]cyclopropyl]amino]-1,7-naphthyridin-6-yl]amino]oxan-4-yl]prop-2-enamide
CID 154940138
(2-ethoxyphenyl)-[(2S,3R)-2-methyl-3-[(4-phenylpyrimidin-2-yl)amino]piperidin-1-yl]methanone;(2-ethoxyphenyl)-[(2R,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone;(3-fluoro-2-methoxyphenyl)-[(2R,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 160301201
N-[4-[4-[[5-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-2-pyridinyl]amino]-5-oxo-6H-1,6-naphthyridin-2-yl]-3-fluorophenyl]-3-[[4-[6-[[2-[2-fluoro-5-methoxy-4-(piperidine-1-carbonyl)phenyl]-5-oxo-6H-1,6-naphthyridin-4-yl]amino]-3-pyridinyl]piperazin-1-yl]methyl]cyclohexane-1-carboxamide
CID 167232833
[4-[4-[(3S)-3-aminopiperidin-1-yl]-6-[[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]amino]-3-pyridinyl]phenyl]-morpholin-4-ylmethanone
CID 172626482
rel-(3S,8R)-12-fluoro-27-methoxy-6-[(2-methyl-4-phenyl-5-pyrimidinyl)carbonyl]-2,21-dioxa-6,9,24-triazapentacyclo[24.2.2.1~11,15~.1~16,20~.0~3,8~]dotriaconta-1(28),11(32),12,14,16(31),17,19,26,29-nona
CID 168460469
rel-(3S,8R)-12-fluoro-27-methoxy-6-{[2-(2-pyridinyl)-5-pyrimidinyl]carbonyl}-2,21-dioxa-6,9,24-triazapentacyclo[24.2.2.1~11,15~.1~16,20~.0~3,8~]dotriaconta-1(28),11(32),12,14,16(31),17,19,26,29-nonaen
CID 168464046
4-[5-[2-[6-amino-5-[1-[1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxybenzoyl]piperidin-4-yl]piperidin-4-yl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 123729026
N-benzyl-4-(2-fluorophenyl)-2-[2-(4-fluorophenyl)ethylamino]-N-propan-2-ylpyrimidine-5-carboxamide;N-benzyl-4-(2-fluorophenyl)-2-piperidin-1-yl-N-propan-2-ylpyrimidine-5-carboxamide;N-[3-(dimethylamino)phenyl]-4-(2-fluorophenyl)-2-morpholin-4-yl-N-propan-2-ylpyrimidine-5-carboxamide;4-(2-fluorophenyl)-N-(4-methoxyphenyl)-2-piperidin-1-yl-N-propan-2-ylpyrimidine-5-carboxamide;4-(2-fluorophenyl)-N-naphthalen-1-yl-2-piperidin-1-yl-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen
CID 157059169
2-[5-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyrimidin-2-yl]-N-ethylacetamide;2-[5-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]methyl]pyrimidin-2-yl]-N-ethylacetamide
CID 157108915
N-benzyl-2-(cyclopropylmethylamino)-4-(2-fluorophenyl)-N-propan-2-ylpyrimidine-5-carboxamide;4-(4-cyanophenyl)-N-cyclohexyl-2-[(2,6-dimethoxyphenyl)methylamino]-N-methylpyrimidine-5-carboxamide;N-cyclohexyl-4-(2-fluorophenyl)-2-(2-methoxyethylamino)-N-methylpyrimidine-5-carboxamide;[4-(2-fluorophenyl)-2-morpholin-4-ylpyrimidin-5-yl]-morpholin-4-ylmethanone;molecular hydrogen
CID 157686372
(4S,7S,8R)-14-amino-8-methoxy-4,7,10-trimethyl-5-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one;1-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(4-pyridin-3-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea;1-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(4-pyridin-4-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea;(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-5-[(4-pyridin-2-ylphenyl)methyl]-14-(pyrimidin-2-ylamino)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one
CID 157956854

Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-ylamino)-4-(2-fluorophenyl)-N-(2-methylcyclohexyl)pyrimidine-5-carboxamide;2-[(2,6-dimethoxyphenyl)methylamino]-4-(2-fluorophenyl)-N-methyl-N-(2-methylpropyl)pyrimidine-5-carboxamide;4-(2-fluorophenyl)-N-(2-methylcyclohexyl)-2-morpholin-4-ylpyrimidine-5-carboxamide;N-[2-[[5-(4-methylpiperidine-1-carbonyl)-4-(4-phenylphenyl)pyrimidin-2-yl]amino]ethyl]acetamide;molecular hydrogen?
The IUPAC name of 2-(butan-2-ylamino)-4-(2-fluorophenyl)-N-(2-methylcyclohexyl)pyrimidine-5-carboxamide;2-[(2,6-dimethoxyphenyl)methylamino]-4-(2-fluorophenyl)-N-methyl-N-(2-methylpropyl)pyrimidine-5-carboxamide;4-(2-fluorophenyl)-N-(2-methylcyclohexyl)-2-morpholin-4-ylpyrimidine-5-carboxamide;N-[2-[[5-(4-methylpiperidine-1-carbonyl)-4-(4-phenylphenyl)pyrimidin-2-yl]amino]ethyl]acetamide;molecular hydrogen (CID 159813355) is 2-(butan-2-ylamino)-4-(2-fluorophenyl)-N-(2-methylcyclohexyl)pyrimidine-5-carboxamide;2-[(2,6-dimethoxyphenyl)methylamino]-4-(2-fluorophenyl)-N-methyl-N-(2-methylpropyl)pyrimidine-5-carboxamide;4-(2-fluorophenyl)-N-(2-methylcyclohexyl)-2-morpholin-4-ylpyrimidine-5-carboxamide;N-[2-[[5-(4-methylpiperidine-1-carbonyl)-4-(4-phenylphenyl)pyrimidin-2-yl]amino]ethyl]acetamide;molecular hydrogen.
What is the SMILES notation for 2-(butan-2-ylamino)-4-(2-fluorophenyl)-N-(2-methylcyclohexyl)pyrimidine-5-carboxamide;2-[(2,6-dimethoxyphenyl)methylamino]-4-(2-fluorophenyl)-N-methyl-N-(2-methylpropyl)pyrimidine-5-carboxamide;4-(2-fluorophenyl)-N-(2-methylcyclohexyl)-2-morpholin-4-ylpyrimidine-5-carboxamide;N-[2-[[5-(4-methylpiperidine-1-carbonyl)-4-(4-phenylphenyl)pyrimidin-2-yl]amino]ethyl]acetamide;molecular hydrogen?
The canonical SMILES for 2-(butan-2-ylamino)-4-(2-fluorophenyl)-N-(2-methylcyclohexyl)pyrimidine-5-carboxamide;2-[(2,6-dimethoxyphenyl)methylamino]-4-(2-fluorophenyl)-N-methyl-N-(2-methylpropyl)pyrimidine-5-carboxamide;4-(2-fluorophenyl)-N-(2-methylcyclohexyl)-2-morpholin-4-ylpyrimidine-5-carboxamide;N-[2-[[5-(4-methylpiperidine-1-carbonyl)-4-(4-phenylphenyl)pyrimidin-2-yl]amino]ethyl]acetamide;molecular hydrogen is CC(=O)NCCNc1ncc(C(=O)N2CCC(C)CC2)c(-c2ccc(-c3ccccc3)cc2)n1.CC1CCCCC1NC(=O)c1cnc(N2CCOCC2)nc1-c1ccccc1F.CCC(C)Nc1ncc(C(=O)NC2CCCCC2C)c(-c2ccccc2F)n1.COc1cccc(OC)c1CNc1ncc(C(=O)N(C)CC(C)C)c(-c2ccccc2F)n1.[H][H].[H][H].[H][H].
What is the InChIKey of 2-(butan-2-ylamino)-4-(2-fluorophenyl)-N-(2-methylcyclohexyl)pyrimidine-5-carboxamide;2-[(2,6-dimethoxyphenyl)methylamino]-4-(2-fluorophenyl)-N-methyl-N-(2-methylpropyl)pyrimidine-5-carboxamide;4-(2-fluorophenyl)-N-(2-methylcyclohexyl)-2-morpholin-4-ylpyrimidine-5-carboxamide;N-[2-[[5-(4-methylpiperidine-1-carbonyl)-4-(4-phenylphenyl)pyrimidin-2-yl]amino]ethyl]acetamide;molecular hydrogen?
The InChIKey is NLHRAPTWEZYHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2.C25H29FN4O3.C22H27FN4O2.C22H29FN4O.3H2/c1-19-12-16-32(17-13-19)26(34)24-18-30-27(29-15-14-28-20(2)33)31-25(24)23-10-8-22(9-11-23)21-6-4-3-5-7-21;1-16(2)15-30(3)24(31)19-14-28-25(29-23(19)17-9-6-7-10-20(17)26)27-13-18-21(32-4)11-8-12-22(18)33-5;1-15-6-2-5-9-19(15)25-21(28)17-14-24-22(27-10-12-29-13-11-27)26-20(17)16-7-3-4-8-18(16)23;1-4-15(3)25-22-24-13-17(20(27-22)16-10-6-7-11-18(16)23)21(28)26-19-12-8-5-9-14(19)2;;;/h3-11,18-19H,12-17H2,1-2H3,(H,28,33)(H,29,30,31);6-12,14,16H,13,15H2,1-5H3,(H,27,28,29);3-4,7-8,14-15,19H,2,5-6,9-13H2,1H3,(H,25,28);6-7,10-11,13-15,19H,4-5,8-9,12H2,1-3H3,(H,26,28)(H,24,25,27);3*1H.
What are the key properties of 2-(butan-2-ylamino)-4-(2-fluorophenyl)-N-(2-methylcyclohexyl)pyrimidine-5-carboxamide;2-[(2,6-dimethoxyphenyl)methylamino]-4-(2-fluorophenyl)-N-methyl-N-(2-methylpropyl)pyrimidine-5-carboxamide;4-(2-fluorophenyl)-N-(2-methylcyclohexyl)-2-morpholin-4-ylpyrimidine-5-carboxamide;N-[2-[[5-(4-methylpiperidine-1-carbonyl)-4-(4-phenylphenyl)pyrimidin-2-yl]amino]ethyl]acetamide;molecular hydrogen?
2-(butan-2-ylamino)-4-(2-fluorophenyl)-N-(2-methylcyclohexyl)pyrimidine-5-carboxamide;2-[(2,6-dimethoxyphenyl)methylamino]-4-(2-fluorophenyl)-N-methyl-N-(2-methylpropyl)pyrimidine-5-carboxamide;4-(2-fluorophenyl)-N-(2-methylcyclohexyl)-2-morpholin-4-ylpyrimidine-5-carboxamide;N-[2-[[5-(4-methylpiperidine-1-carbonyl)-4-(4-phenylphenyl)pyrimidin-2-yl]amino]ethyl]acetamide;molecular hydrogen has a molecular weight of 1699.14 g/mol, XLogP of 17.84, 26 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylamino)-4-(2-fluorophenyl)-N-(2-methylcyclohexyl)pyrimidine-5-carboxamide;2-[(2,6-dimethoxyphenyl)methylamino]-4-(2-fluorophenyl)-N-methyl-N-(2-methylpropyl)pyrimidine-5-carboxamide;4-(2-fluorophenyl)-N-(2-methylcyclohexyl)-2-morpholin-4-ylpyrimidine-5-carboxamide;N-[2-[[5-(4-methylpiperidine-1-carbonyl)-4-(4-phenylphenyl)pyrimidin-2-yl]amino]ethyl]acetamide;molecular hydrogen is sourced from PubChem (CID 159813355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).