5-chloro-4-N-[(1S)-2-dimethylphosphorylcyclohexyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;[2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]phenyl]-phenylmethanone;2-N-(4-dimethylphosphorylphenyl)-4-N-(4-nitrophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

C92H104Cl2F6N20O9P4S — CID 158427316

IUPAC5-chloro-4-N-[(1S)-2-dimethylphosphorylcyclohexyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;[2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]phenyl]-phenylmethanone;2-N-(4-dimethylphosphorylphenyl)-4-N-(4-nitrophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(N[C@H]2CCCCC2P(C)(C)=O)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(=O)c2ccccc2)n1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3cccs3)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C29H45ClN7O2P.C26H24ClN4O3P.C19H17F3N5O3P.C18H18F3N4OPS/c1-35-15-17-37(18-16-35)21-11-13-36(14-12-21)22-9-10-24(26(19-22)39-2)33-29-31-20-23(30)28(34-29)32-25-7-5-6-8-27(25)40(3,4)38;1-34-23-15-18(35(2,3)33)13-14-22(23)30-26-28-16-20(27)25(31-26)29-21-12-8-7-11-19(21)24(32)17-9-5-4-6-10-17;1-31(2,30)15-9-5-13(6-10-15)25-18-23-11-16(19(20,21)22)17(26-18)24-12-3-7-14(8-4-12)27(28)29;1-27(2,26)13-7-5-12(6-8-13)24-17-23-11-15(18(19,20)21)16(25-17)22-10-14-4-3-9-28-14/h9-10,19-21,25,27H,5-8,11-18H2,1-4H3,(H2,31,32,33,34);4-16H,1-3H3,(H2,28,29,30,31);3-11H,1-2H3,(H2,23,24,25,26);3-9,11H,10H2,1-2H3,(H2,22,23,24,25)/t25-,27?;;;/m0.../s1
InChIKeyHBFHFPXYDCAAMB-YDXQIACUSA-N
MW1974.83 g/mol
LogP21.85
Rot. Bonds28

About 5-chloro-4-N-[(1S)-2-dimethylphosphorylcyclohexyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;[2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]phenyl]-phenylmethanone;2-N-(4-dimethylphosphorylphenyl)-4-N-(4-nitrophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

5-chloro-4-N-[(1S)-2-dimethylphosphorylcyclohexyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;[2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]phenyl]-phenylmethanone;2-N-(4-dimethylphosphorylphenyl)-4-N-(4-nitrophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 158427316) has the molecular formula C92H104Cl2F6N20O9P4S and a molecular weight of 1974.83 g/mol. Its IUPAC name is 5-chloro-4-N-[(1S)-2-dimethylphosphorylcyclohexyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;[2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]phenyl]-phenylmethanone;2-N-(4-dimethylphosphorylphenyl)-4-N-(4-nitrophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-[(1S)-2-dimethylphosphorylcyclohexyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;[2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]phenyl]-phenylmethanone;2-N-(4-dimethylphosphorylphenyl)-4-N-(4-nitrophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID158427316
Molecular FormulaC92H104Cl2F6N20O9P4S
Molecular Weight1974.83 g/mol
Exact Mass1972.62
IUPAC Name5-chloro-4-N-[(1S)-2-dimethylphosphorylcyclohexyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;[2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]phenyl]-phenylmethanone;2-N-(4-dimethylphosphorylphenyl)-4-N-(4-nitrophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(N[C@H]2CCCCC2P(C)(C)=O)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(=O)c2ccccc2)n1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3cccs3)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C29H45ClN7O2P.C26H24ClN4O3P.C19H17F3N5O3P.C18H18F3N4OPS/c1-35-15-17-37(18-16-35)21-11-13-36(14-12-21)22-9-10-24(26(19-22)39-2)33-29-31-20-23(30)28(34-29)32-25-7-5-6-8-27(25)40(3,4)38;1-34-23-15-18(35(2,3)33)13-14-22(23)30-26-28-16-20(27)25(31-26)29-21-12-8-7-11-19(21)24(32)17-9-5-4-6-10-17;1-31(2,30)15-9-5-13(6-10-15)25-18-23-11-16(19(20,21)22)17(26-18)24-12-3-7-14(8-4-12)27(28)29;1-27(2,26)13-7-5-12(6-8-13)24-17-23-11-15(18(19,20)21)16(25-17)22-10-14-4-3-9-28-14/h9-10,19-21,25,27H,5-8,11-18H2,1-4H3,(H2,31,32,33,34);4-16H,1-3H3,(H2,28,29,30,31);3-11H,1-2H3,(H2,23,24,25,26);3-9,11H,10H2,1-2H3,(H2,22,23,24,25)/t25-,27?;;;/m0.../s1
InChIKeyHBFHFPXYDCAAMB-YDXQIACUSA-N
XLogP21.85
TPSA356.03 Ų
H-Bond Donors8
H-Bond Acceptors29
Rotatable Bonds28
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001974.83
LogP ≤ 521.85
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-[(1S)-2-dimethylphosphorylcyclohexyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;[2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]phenyl]-phenylmethanone;2-N-(4-dimethylphosphorylphenyl)-4-N-(4-nitrophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-[(1S)-2-dimethylphosphorylcyclohexyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;[2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]phenyl]-phenylmethanone;2-N-(4-dimethylphosphorylphenyl)-4-N-(4-nitrophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 158427316) is 5-chloro-4-N-[(1S)-2-dimethylphosphorylcyclohexyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;[2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]phenyl]-phenylmethanone;2-N-(4-dimethylphosphorylphenyl)-4-N-(4-nitrophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-[(1S)-2-dimethylphosphorylcyclohexyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;[2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]phenyl]-phenylmethanone;2-N-(4-dimethylphosphorylphenyl)-4-N-(4-nitrophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-[(1S)-2-dimethylphosphorylcyclohexyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;[2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]phenyl]-phenylmethanone;2-N-(4-dimethylphosphorylphenyl)-4-N-(4-nitrophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(N[C@H]2CCCCC2P(C)(C)=O)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(=O)c2ccccc2)n1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3cccs3)n2)cc1.CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc([N+](=O)[O-])cc3)n2)cc1.
What is the InChIKey of 5-chloro-4-N-[(1S)-2-dimethylphosphorylcyclohexyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;[2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]phenyl]-phenylmethanone;2-N-(4-dimethylphosphorylphenyl)-4-N-(4-nitrophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is HBFHFPXYDCAAMB-YDXQIACUSA-N. The full InChI is InChI=1S/C29H45ClN7O2P.C26H24ClN4O3P.C19H17F3N5O3P.C18H18F3N4OPS/c1-35-15-17-37(18-16-35)21-11-13-36(14-12-21)22-9-10-24(26(19-22)39-2)33-29-31-20-23(30)28(34-29)32-25-7-5-6-8-27(25)40(3,4)38;1-34-23-15-18(35(2,3)33)13-14-22(23)30-26-28-16-20(27)25(31-26)29-21-12-8-7-11-19(21)24(32)17-9-5-4-6-10-17;1-31(2,30)15-9-5-13(6-10-15)25-18-23-11-16(19(20,21)22)17(26-18)24-12-3-7-14(8-4-12)27(28)29;1-27(2,26)13-7-5-12(6-8-13)24-17-23-11-15(18(19,20)21)16(25-17)22-10-14-4-3-9-28-14/h9-10,19-21,25,27H,5-8,11-18H2,1-4H3,(H2,31,32,33,34);4-16H,1-3H3,(H2,28,29,30,31);3-11H,1-2H3,(H2,23,24,25,26);3-9,11H,10H2,1-2H3,(H2,22,23,24,25)/t25-,27?;;;/m0.../s1.
What are the key properties of 5-chloro-4-N-[(1S)-2-dimethylphosphorylcyclohexyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;[2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]phenyl]-phenylmethanone;2-N-(4-dimethylphosphorylphenyl)-4-N-(4-nitrophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
5-chloro-4-N-[(1S)-2-dimethylphosphorylcyclohexyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;[2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]phenyl]-phenylmethanone;2-N-(4-dimethylphosphorylphenyl)-4-N-(4-nitrophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 1974.83 g/mol, XLogP of 21.85, 28 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-[(1S)-2-dimethylphosphorylcyclohexyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;[2-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]phenyl]-phenylmethanone;2-N-(4-dimethylphosphorylphenyl)-4-N-(4-nitrophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 158427316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).