4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-ethoxy-4-[4-(methylamino)cyclohexyl]phenyl]pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine

C75H93Cl3N15O9P3 — CID 162292198

IUPAC4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-ethoxy-4-[4-(methylamino)cyclohexyl]phenyl]pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine
SMILESCCOc1cc(C2CCC(NC)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.COCCOc1ccc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c(OC)c1.COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIInChI=1S/C27H35ClN5O2P.C26H32ClN6O3P.C22H26ClN4O4P/c1-5-35-24-16-19(18-10-13-20(29-2)14-11-18)12-15-22(24)32-27-30-17-21(28)26(33-27)31-23-8-6-7-9-25(23)36(3,4)34;1-33-13-11-18(12-14-33)29-25(34)17-9-10-20(22(15-17)36-2)31-26-28-16-19(27)24(32-26)30-21-7-5-6-8-23(21)37(3,4)35;1-29-11-12-31-15-9-10-17(19(13-15)30-2)26-22-24-14-16(23)21(27-22)25-18-7-5-6-8-20(18)32(3,4)28/h6-9,12,15-18,20,29H,5,10-11,13-14H2,1-4H3,(H2,30,31,32,33);5-10,15-16,18H,11-14H2,1-4H3,(H,29,34)(H2,28,30,31,32);5-10,13-14H,11-12H2,1-4H3,(H2,24,25,26,27)
InChIKeyYGCLQHWZOJGDGE-UHFFFAOYSA-N
MW1547.95 g/mol
LogP16.11
Rot. Bonds27

About 4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-ethoxy-4-[4-(methylamino)cyclohexyl]phenyl]pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine

4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-ethoxy-4-[4-(methylamino)cyclohexyl]phenyl]pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine (PubChem CID 162292198) has the molecular formula C75H93Cl3N15O9P3 and a molecular weight of 1547.95 g/mol. Its IUPAC name is 4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-ethoxy-4-[4-(methylamino)cyclohexyl]phenyl]pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-ethoxy-4-[4-(methylamino)cyclohexyl]phenyl]pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine
PubChem CID162292198
Molecular FormulaC75H93Cl3N15O9P3
Molecular Weight1547.95 g/mol
Exact Mass1545.56
IUPAC Name4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-ethoxy-4-[4-(methylamino)cyclohexyl]phenyl]pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine
SMILESCCOc1cc(C2CCC(NC)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.COCCOc1ccc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c(OC)c1.COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIInChI=1S/C27H35ClN5O2P.C26H32ClN6O3P.C22H26ClN4O4P/c1-5-35-24-16-19(18-10-13-20(29-2)14-11-18)12-15-22(24)32-27-30-17-21(28)26(33-27)31-23-8-6-7-9-25(23)36(3,4)34;1-33-13-11-18(12-14-33)29-25(34)17-9-10-20(22(15-17)36-2)31-26-28-16-19(27)24(32-26)30-21-7-5-6-8-23(21)37(3,4)35;1-29-11-12-31-15-9-10-17(19(13-15)30-2)26-22-24-14-16(23)21(27-22)25-18-7-5-6-8-20(18)32(3,4)28/h6-9,12,15-18,20,29H,5,10-11,13-14H2,1-4H3,(H2,30,31,32,33);5-10,15-16,18H,11-14H2,1-4H3,(H,29,34)(H2,28,30,31,32);5-10,13-14H,11-12H2,1-4H3,(H2,24,25,26,27)
InChIKeyYGCLQHWZOJGDGE-UHFFFAOYSA-N
XLogP16.11
TPSA291.25 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds27
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001547.95
LogP ≤ 516.11
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-ethoxy-4-[4-(methylamino)cyclohexyl]phenyl]pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-ethoxy-4-[4-(methylamino)cyclohexyl]phenyl]pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-ethoxy-4-[4-(methylamino)cyclohexyl]phenyl]pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine (CID 162292198) is 4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-ethoxy-4-[4-(methylamino)cyclohexyl]phenyl]pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-ethoxy-4-[4-(methylamino)cyclohexyl]phenyl]pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-ethoxy-4-[4-(methylamino)cyclohexyl]phenyl]pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine is CCOc1cc(C2CCC(NC)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.COCCOc1ccc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c(OC)c1.COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.
What is the InChIKey of 4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-ethoxy-4-[4-(methylamino)cyclohexyl]phenyl]pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine?
The InChIKey is YGCLQHWZOJGDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN5O2P.C26H32ClN6O3P.C22H26ClN4O4P/c1-5-35-24-16-19(18-10-13-20(29-2)14-11-18)12-15-22(24)32-27-30-17-21(28)26(33-27)31-23-8-6-7-9-25(23)36(3,4)34;1-33-13-11-18(12-14-33)29-25(34)17-9-10-20(22(15-17)36-2)31-26-28-16-19(27)24(32-26)30-21-7-5-6-8-23(21)37(3,4)35;1-29-11-12-31-15-9-10-17(19(13-15)30-2)26-22-24-14-16(23)21(27-22)25-18-7-5-6-8-20(18)32(3,4)28/h6-9,12,15-18,20,29H,5,10-11,13-14H2,1-4H3,(H2,30,31,32,33);5-10,15-16,18H,11-14H2,1-4H3,(H,29,34)(H2,28,30,31,32);5-10,13-14H,11-12H2,1-4H3,(H2,24,25,26,27).
What are the key properties of 4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-ethoxy-4-[4-(methylamino)cyclohexyl]phenyl]pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine?
4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-ethoxy-4-[4-(methylamino)cyclohexyl]phenyl]pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine has a molecular weight of 1547.95 g/mol, XLogP of 16.11, 27 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-ethoxy-4-[4-(methylamino)cyclohexyl]phenyl]pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(2-methoxyethoxy)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 162292198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).