N-[5-chloro-2-[4-(cyclopropylcarbamoyl)anilino]pyrimidin-4-yl]-3-dimethylphosphorylbenzamide;N-[2-(4-diethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyridine-4-carboxamide;2-[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-N-(1-methylpiperidin-4-yl)acetamide

C65H71ClF6N15O7P3 — CID 160826352

IUPACN-[5-chloro-2-[4-(cyclopropylcarbamoyl)anilino]pyrimidin-4-yl]-3-dimethylphosphorylbenzamide;N-[2-(4-diethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyridine-4-carboxamide;2-[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-N-(1-methylpiperidin-4-yl)acetamide
SMILESCCP(=O)(CC)c1ccc(Nc2ncc(C(F)(F)F)c(NC(=O)c3ccncc3)n2)cc1.CN1CCC(NC(=O)Cc2nc(Nc3ccc(P(C)(C)=O)cc3)ncc2C(F)(F)F)CC1.CP(C)(=O)c1cccc(C(=O)Nc2nc(Nc3ccc(C(=O)NC4CC4)cc3)ncc2Cl)c1
InChIInChI=1S/C23H23ClN5O3P.C21H27F3N5O2P.C21H21F3N5O2P/c1-33(2,32)18-5-3-4-15(12-18)22(31)28-20-19(24)13-25-23(29-20)27-17-8-6-14(7-9-17)21(30)26-16-10-11-16;1-29-10-8-15(9-11-29)26-19(30)12-18-17(21(22,23)24)13-25-20(28-18)27-14-4-6-16(7-5-14)32(2,3)31;1-3-32(31,4-2)16-7-5-15(6-8-16)27-20-26-13-17(21(22,23)24)18(29-20)28-19(30)14-9-11-25-12-10-14/h3-9,12-13,16H,10-11H2,1-2H3,(H,26,30)(H2,25,27,28,29,31);4-7,13,15H,8-12H2,1-3H3,(H,26,30)(H,25,27,28);5-13H,3-4H2,1-2H3,(H2,26,27,28,29,30)
InChIKeySGFMNHDZTADRJQ-UHFFFAOYSA-N
MW1416.74 g/mol
LogP12.42
Rot. Bonds20

About N-[5-chloro-2-[4-(cyclopropylcarbamoyl)anilino]pyrimidin-4-yl]-3-dimethylphosphorylbenzamide;N-[2-(4-diethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyridine-4-carboxamide;2-[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-N-(1-methylpiperidin-4-yl)acetamide

N-[5-chloro-2-[4-(cyclopropylcarbamoyl)anilino]pyrimidin-4-yl]-3-dimethylphosphorylbenzamide;N-[2-(4-diethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyridine-4-carboxamide;2-[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-N-(1-methylpiperidin-4-yl)acetamide (PubChem CID 160826352) has the molecular formula C65H71ClF6N15O7P3 and a molecular weight of 1416.74 g/mol. Its IUPAC name is N-[5-chloro-2-[4-(cyclopropylcarbamoyl)anilino]pyrimidin-4-yl]-3-dimethylphosphorylbenzamide;N-[2-(4-diethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyridine-4-carboxamide;2-[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-N-(1-methylpiperidin-4-yl)acetamide.

Molecular Properties

Compound NameN-[5-chloro-2-[4-(cyclopropylcarbamoyl)anilino]pyrimidin-4-yl]-3-dimethylphosphorylbenzamide;N-[2-(4-diethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyridine-4-carboxamide;2-[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-N-(1-methylpiperidin-4-yl)acetamide
PubChem CID160826352
Molecular FormulaC65H71ClF6N15O7P3
Molecular Weight1416.74 g/mol
Exact Mass1415.45
IUPAC NameN-[5-chloro-2-[4-(cyclopropylcarbamoyl)anilino]pyrimidin-4-yl]-3-dimethylphosphorylbenzamide;N-[2-(4-diethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyridine-4-carboxamide;2-[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-N-(1-methylpiperidin-4-yl)acetamide
SMILESCCP(=O)(CC)c1ccc(Nc2ncc(C(F)(F)F)c(NC(=O)c3ccncc3)n2)cc1.CN1CCC(NC(=O)Cc2nc(Nc3ccc(P(C)(C)=O)cc3)ncc2C(F)(F)F)CC1.CP(C)(=O)c1cccc(C(=O)Nc2nc(Nc3ccc(C(=O)NC4CC4)cc3)ncc2Cl)c1
InChIInChI=1S/C23H23ClN5O3P.C21H27F3N5O2P.C21H21F3N5O2P/c1-33(2,32)18-5-3-4-15(12-18)22(31)28-20-19(24)13-25-23(29-20)27-17-8-6-14(7-9-17)21(30)26-16-10-11-16;1-29-10-8-15(9-11-29)26-19(30)12-18-17(21(22,23)24)13-25-20(28-18)27-14-4-6-16(7-5-14)32(2,3)31;1-3-32(31,4-2)16-7-5-15(6-8-16)27-20-26-13-17(21(22,23)24)18(29-20)28-19(30)14-9-11-25-12-10-14/h3-9,12-13,16H,10-11H2,1-2H3,(H,26,30)(H2,25,27,28,29,31);4-7,13,15H,8-12H2,1-3H3,(H,26,30)(H,25,27,28);5-13H,3-4H2,1-2H3,(H2,26,27,28,29,30)
InChIKeySGFMNHDZTADRJQ-UHFFFAOYSA-N
XLogP12.42
TPSA297.17 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001416.74
LogP ≤ 512.42
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze N-[5-chloro-2-[4-(cyclopropylcarbamoyl)anilino]pyrimidin-4-yl]-3-dimethylphosphorylbenzamide;N-[2-(4-diethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyridine-4-carboxamide;2-[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-N-(1-methylpiperidin-4-yl)acetamide with MolForge

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Related Compounds

[4-[[5-Chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]-[4-(methylamino)piperidin-1-yl]methanone
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4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-N-methyl-N-piperidin-4-ylbenzamide
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4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-fluoro-N-piperidin-4-ylbenzamide
CID 172464221
4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-fluoro-N-piperidin-4-ylbenzamide
CID 172464730
N-[3-[[[6-[2-[di(propan-2-yl)amino]ethylamino]pyrimidin-4-yl]-methylcarbamoyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[[methyl-[6-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]carbamoyl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 87099220
N-(1-ethylpiperidin-4-yl)-N-methyl-4-[[4-[[(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 87130249
[4-[[5-Chloro-4-(methylamino)pyrimidin-2-yl]amino]-2,3-difluorophenyl]-morpholin-4-ylmethanone;[2,3-difluoro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 88438649
[3-[[2-[2-[2-[[(5-Chloropyridin-2-yl)amino]methyl]-3-methylpiperidine-1-carbonyl]-4-fluorophenyl]pyrimidin-4-yl]methyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 123893427
4-[[4-[[(1S,2S)-2-(2-fluoroethylcarbamoyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-4-[[4-[[(1S,2S)-2-(methylcarbamoyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(pyrrolidine-1-carbonyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
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4-[[4-[[(1S,2S)-2-(2,2-difluoroethylcarbamoyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-(dimethylcarbamoyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-(ethylcarbamoyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(piperidine-1-carbonyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 157343810
6-amino-N-[2-(diethylamino)ethyl]pyridine-3-carboxamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-[2-(diethylamino)ethyl]-6-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-3-carboxamide)
CID 157595965
1-[3-[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]ethanone;2-N-(4-dimethylphosphorylphenyl)-4-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-pentan-3-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[4-(cyclopropylcarbamoyl)anilino]pyrimidin-4-yl]-3-dimethylphosphorylbenzamide;N-[2-(4-diethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyridine-4-carboxamide;2-[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-N-(1-methylpiperidin-4-yl)acetamide?
The IUPAC name of N-[5-chloro-2-[4-(cyclopropylcarbamoyl)anilino]pyrimidin-4-yl]-3-dimethylphosphorylbenzamide;N-[2-(4-diethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyridine-4-carboxamide;2-[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-N-(1-methylpiperidin-4-yl)acetamide (CID 160826352) is N-[5-chloro-2-[4-(cyclopropylcarbamoyl)anilino]pyrimidin-4-yl]-3-dimethylphosphorylbenzamide;N-[2-(4-diethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyridine-4-carboxamide;2-[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-N-(1-methylpiperidin-4-yl)acetamide.
What is the SMILES notation for N-[5-chloro-2-[4-(cyclopropylcarbamoyl)anilino]pyrimidin-4-yl]-3-dimethylphosphorylbenzamide;N-[2-(4-diethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyridine-4-carboxamide;2-[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-N-(1-methylpiperidin-4-yl)acetamide?
The canonical SMILES for N-[5-chloro-2-[4-(cyclopropylcarbamoyl)anilino]pyrimidin-4-yl]-3-dimethylphosphorylbenzamide;N-[2-(4-diethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyridine-4-carboxamide;2-[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-N-(1-methylpiperidin-4-yl)acetamide is CCP(=O)(CC)c1ccc(Nc2ncc(C(F)(F)F)c(NC(=O)c3ccncc3)n2)cc1.CN1CCC(NC(=O)Cc2nc(Nc3ccc(P(C)(C)=O)cc3)ncc2C(F)(F)F)CC1.CP(C)(=O)c1cccc(C(=O)Nc2nc(Nc3ccc(C(=O)NC4CC4)cc3)ncc2Cl)c1.
What is the InChIKey of N-[5-chloro-2-[4-(cyclopropylcarbamoyl)anilino]pyrimidin-4-yl]-3-dimethylphosphorylbenzamide;N-[2-(4-diethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyridine-4-carboxamide;2-[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-N-(1-methylpiperidin-4-yl)acetamide?
The InChIKey is SGFMNHDZTADRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN5O3P.C21H27F3N5O2P.C21H21F3N5O2P/c1-33(2,32)18-5-3-4-15(12-18)22(31)28-20-19(24)13-25-23(29-20)27-17-8-6-14(7-9-17)21(30)26-16-10-11-16;1-29-10-8-15(9-11-29)26-19(30)12-18-17(21(22,23)24)13-25-20(28-18)27-14-4-6-16(7-5-14)32(2,3)31;1-3-32(31,4-2)16-7-5-15(6-8-16)27-20-26-13-17(21(22,23)24)18(29-20)28-19(30)14-9-11-25-12-10-14/h3-9,12-13,16H,10-11H2,1-2H3,(H,26,30)(H2,25,27,28,29,31);4-7,13,15H,8-12H2,1-3H3,(H,26,30)(H,25,27,28);5-13H,3-4H2,1-2H3,(H2,26,27,28,29,30).
What are the key properties of N-[5-chloro-2-[4-(cyclopropylcarbamoyl)anilino]pyrimidin-4-yl]-3-dimethylphosphorylbenzamide;N-[2-(4-diethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyridine-4-carboxamide;2-[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-N-(1-methylpiperidin-4-yl)acetamide?
N-[5-chloro-2-[4-(cyclopropylcarbamoyl)anilino]pyrimidin-4-yl]-3-dimethylphosphorylbenzamide;N-[2-(4-diethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyridine-4-carboxamide;2-[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-N-(1-methylpiperidin-4-yl)acetamide has a molecular weight of 1416.74 g/mol, XLogP of 12.42, 20 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[4-(cyclopropylcarbamoyl)anilino]pyrimidin-4-yl]-3-dimethylphosphorylbenzamide;N-[2-(4-diethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyridine-4-carboxamide;2-[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-N-(1-methylpiperidin-4-yl)acetamide is sourced from PubChem (CID 160826352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).