4-N-(4-bromo-2-dimethylphosphorylphenyl)-5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazine-1-carboxamide;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-[4-[(4-methylpiperazin-1-yl)methyl]-2-propan-2-ylsulfonylphenyl]pyrimidine-2,4-diamine

C81H105BrCl3N20O9P3S — CID 157115130

About 4-N-(4-bromo-2-dimethylphosphorylphenyl)-5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazine-1-carboxamide;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-[4-[(4-methylpiperazin-1-yl)methyl]-2-propan-2-ylsulfonylphenyl]pyrimidine-2,4-diamine

4-N-(4-bromo-2-dimethylphosphorylphenyl)-5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazine-1-carboxamide;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-[4-[(4-methylpiperazin-1-yl)methyl]-2-propan-2-ylsulfonylphenyl]pyrimidine-2,4-diamine (PubChem CID 157115130) has the molecular formula C81H105BrCl3N20O9P3S and a molecular weight of 1814.11 g/mol. Its IUPAC name is 4-N-(4-bromo-2-dimethylphosphorylphenyl)-5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazine-1-carboxamide;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-[4-[(4-methylpiperazin-1-yl)methyl]-2-propan-2-ylsulfonylphenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(4-bromo-2-dimethylphosphorylphenyl)-5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazine-1-carboxamide;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-[4-[(4-methylpiperazin-1-yl)methyl]-2-propan-2-ylsulfonylphenyl]pyrimidine-2,4-diamine
• PubChem CID: 157115130
• Molecular Formula: C81H105BrCl3N20O9P3S
• Molecular Weight: 1814.11 g/mol
• Exact Mass: 1810.56
• IUPAC Name: 4-N-(4-bromo-2-dimethylphosphorylphenyl)-5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazine-1-carboxamide;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-[4-[(4-methylpiperazin-1-yl)methyl]-2-propan-2-ylsulfonylphenyl]pyrimidine-2,4-diamine
• SMILES: COc1cc(N2CCC(N3CCN(C(N)=O)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc(Br)cc2P(C)(C)=O)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccc(CN3CCN(C)CC3)cc2S(=O)(=O)C(C)C)n1
• InChI: InChI=1S/C29H38ClN8O3P.C28H38ClN6O4PS.C24H29BrClN6O2P/c1-41-25-18-21(36-12-10-20(11-13-36)37-14-16-38(17-15-37)28(31)39)8-9-23(25)34-29-32-19-22(30)27(35-29)33-24-6-4-5-7-26(24)42(2,3)40;1-19(2)41(37,38)26-15-20(18-35-13-11-34(3)12-14-35)7-9-24(26)31-27-22(29)17-30-28(33-27)32-23-10-8-21(40(5,6)36)16-25(23)39-4;1-31-9-11-32(12-10-31)17-6-8-19(21(14-17)34-2)29-24-27-15-18(26)23(30-24)28-20-7-5-16(25)13-22(20)35(3,4)33/h4-9,18-20H,10-17H2,1-3H3,(H2,31,39)(H2,32,33,34,35);7-10,15-17,19H,11-14,18H2,1-6H3,(H2,30,31,32,33);5-8,13-15H,9-12H2,1-4H3,(H2,27,28,29,30)
• InChIKey: AHHRSKMIZSQGMC-UHFFFAOYSA-N
• XLogP: 14.73
• TPSA: 328.33 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 25
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1814.11
LogP ≤ 5	14.73
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-bromo-2-dimethylphosphorylphenyl)-5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazine-1-carboxamide;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-[4-[(4-methylpiperazin-1-yl)methyl]-2-propan-2-ylsulfonylphenyl]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-(4-bromo-2-dimethylphosphorylphenyl)-5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazine-1-carboxamide;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-[4-[(4-methylpiperazin-1-yl)methyl]-2-propan-2-ylsulfonylphenyl]pyrimidine-2,4-diamine (CID 157115130) is 4-N-(4-bromo-2-dimethylphosphorylphenyl)-5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazine-1-carboxamide;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-[4-[(4-methylpiperazin-1-yl)methyl]-2-propan-2-ylsulfonylphenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(4-bromo-2-dimethylphosphorylphenyl)-5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazine-1-carboxamide;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-[4-[(4-methylpiperazin-1-yl)methyl]-2-propan-2-ylsulfonylphenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(4-bromo-2-dimethylphosphorylphenyl)-5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazine-1-carboxamide;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-[4-[(4-methylpiperazin-1-yl)methyl]-2-propan-2-ylsulfonylphenyl]pyrimidine-2,4-diamine is COc1cc(N2CCC(N3CCN(C(N)=O)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc(Br)cc2P(C)(C)=O)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccc(CN3CCN(C)CC3)cc2S(=O)(=O)C(C)C)n1.

What is the InChIKey of 4-N-(4-bromo-2-dimethylphosphorylphenyl)-5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazine-1-carboxamide;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-[4-[(4-methylpiperazin-1-yl)methyl]-2-propan-2-ylsulfonylphenyl]pyrimidine-2,4-diamine?

The InChIKey is AHHRSKMIZSQGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClN8O3P.C28H38ClN6O4PS.C24H29BrClN6O2P/c1-41-25-18-21(36-12-10-20(11-13-36)37-14-16-38(17-15-37)28(31)39)8-9-23(25)34-29-32-19-22(30)27(35-29)33-24-6-4-5-7-26(24)42(2,3)40;1-19(2)41(37,38)26-15-20(18-35-13-11-34(3)12-14-35)7-9-24(26)31-27-22(29)17-30-28(33-27)32-23-10-8-21(40(5,6)36)16-25(23)39-4;1-31-9-11-32(12-10-31)17-6-8-19(21(14-17)34-2)29-24-27-15-18(26)23(30-24)28-20-7-5-16(25)13-22(20)35(3,4)33/h4-9,18-20H,10-17H2,1-3H3,(H2,31,39)(H2,32,33,34,35);7-10,15-17,19H,11-14,18H2,1-6H3,(H2,30,31,32,33);5-8,13-15H,9-12H2,1-4H3,(H2,27,28,29,30).

What are the key properties of 4-N-(4-bromo-2-dimethylphosphorylphenyl)-5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazine-1-carboxamide;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-[4-[(4-methylpiperazin-1-yl)methyl]-2-propan-2-ylsulfonylphenyl]pyrimidine-2,4-diamine?

4-N-(4-bromo-2-dimethylphosphorylphenyl)-5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazine-1-carboxamide;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-[4-[(4-methylpiperazin-1-yl)methyl]-2-propan-2-ylsulfonylphenyl]pyrimidine-2,4-diamine has a molecular weight of 1814.11 g/mol, XLogP of 14.73, 25 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(4-bromo-2-dimethylphosphorylphenyl)-5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazine-1-carboxamide;5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-[4-[(4-methylpiperazin-1-yl)methyl]-2-propan-2-ylsulfonylphenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 157115130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).