5-chloro-2-N-(4-dimethylphosphoryl-2-methoxy-5-methylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-[4-(1-ethyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methoxyphenyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyridine-2,4-diamine;3-[[5-chloro-2-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C87H116Cl3N18O10P3S — CID 161323555

About 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxy-5-methylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-[4-(1-ethyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methoxyphenyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyridine-2,4-diamine;3-[[5-chloro-2-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

5-chloro-2-N-(4-dimethylphosphoryl-2-methoxy-5-methylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-[4-(1-ethyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methoxyphenyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyridine-2,4-diamine;3-[[5-chloro-2-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 161323555) has the molecular formula C87H116Cl3N18O10P3S and a molecular weight of 1805.35 g/mol. Its IUPAC name is 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxy-5-methylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-[4-(1-ethyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methoxyphenyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyridine-2,4-diamine;3-[[5-chloro-2-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxy-5-methylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-[4-(1-ethyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methoxyphenyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyridine-2,4-diamine;3-[[5-chloro-2-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• PubChem CID: 161323555
• Molecular Formula: C87H116Cl3N18O10P3S
• Molecular Weight: 1805.35 g/mol
• Exact Mass: 1802.71
• IUPAC Name: 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxy-5-methylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-[4-(1-ethyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methoxyphenyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyridine-2,4-diamine;3-[[5-chloro-2-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• SMILES: CCN1CCP(=O)(c2ccc(Nc3cc(Nc4ccc(N5CCC(N6CCN(C)CC6)CC5)cc4OC)ncc3Cl)c(OC)c2)CC1.COc1cc(P(C)(C)=O)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.COc1cc(P2(=O)CCN(C3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(NC2C3C=CC(C3)C2C(N)=O)n1
• InChI: InChI=1S/C35H49ClN7O3P.C29H39ClN7O3P.C23H28ClN4O4PS/c1-5-41-18-20-47(44,21-19-41)28-7-9-30(34(23-28)46-4)38-32-24-35(37-25-29(32)36)39-31-8-6-27(22-33(31)45-3)42-12-10-26(11-13-42)43-16-14-40(2)15-17-43;1-36-9-7-20(8-10-36)37-11-13-41(39,14-12-37)21-5-6-23(24(16-21)40-2)33-29-32-17-22(30)28(35-29)34-26-19-4-3-18(15-19)25(26)27(31)38;1-14(2)34(30,31)21-10-8-7-9-17(21)26-22-16(24)13-25-23(28-22)27-18-11-15(3)20(33(5,6)29)12-19(18)32-4/h6-9,22-26H,5,10-21H2,1-4H3,(H2,37,38,39);3-6,16-20,25-26H,7-15H2,1-2H3,(H2,31,38)(H2,32,33,34,35);7-14H,1-6H3,(H2,25,26,27,28)
• InChIKey: VKLUCOMQLALAHR-UHFFFAOYSA-N
• XLogP: 14.51
• TPSA: 321.43 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 26
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1805.35
LogP ≤ 5	14.51
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxy-5-methylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-[4-(1-ethyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methoxyphenyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyridine-2,4-diamine;3-[[5-chloro-2-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The IUPAC name of 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxy-5-methylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-[4-(1-ethyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methoxyphenyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyridine-2,4-diamine;3-[[5-chloro-2-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 161323555) is 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxy-5-methylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-[4-(1-ethyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methoxyphenyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyridine-2,4-diamine;3-[[5-chloro-2-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

What is the SMILES notation for 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxy-5-methylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-[4-(1-ethyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methoxyphenyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyridine-2,4-diamine;3-[[5-chloro-2-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The canonical SMILES for 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxy-5-methylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-[4-(1-ethyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methoxyphenyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyridine-2,4-diamine;3-[[5-chloro-2-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is CCN1CCP(=O)(c2ccc(Nc3cc(Nc4ccc(N5CCC(N6CCN(C)CC6)CC5)cc4OC)ncc3Cl)c(OC)c2)CC1.COc1cc(P(C)(C)=O)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.COc1cc(P2(=O)CCN(C3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(NC2C3C=CC(C3)C2C(N)=O)n1.

What is the InChIKey of 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxy-5-methylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-[4-(1-ethyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methoxyphenyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyridine-2,4-diamine;3-[[5-chloro-2-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The InChIKey is VKLUCOMQLALAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49ClN7O3P.C29H39ClN7O3P.C23H28ClN4O4PS/c1-5-41-18-20-47(44,21-19-41)28-7-9-30(34(23-28)46-4)38-32-24-35(37-25-29(32)36)39-31-8-6-27(22-33(31)45-3)42-12-10-26(11-13-42)43-16-14-40(2)15-17-43;1-36-9-7-20(8-10-36)37-11-13-41(39,14-12-37)21-5-6-23(24(16-21)40-2)33-29-32-17-22(30)28(35-29)34-26-19-4-3-18(15-19)25(26)27(31)38;1-14(2)34(30,31)21-10-8-7-9-17(21)26-22-16(24)13-25-23(28-22)27-18-11-15(3)20(33(5,6)29)12-19(18)32-4/h6-9,22-26H,5,10-21H2,1-4H3,(H2,37,38,39);3-6,16-20,25-26H,7-15H2,1-2H3,(H2,31,38)(H2,32,33,34,35);7-14H,1-6H3,(H2,25,26,27,28).

What are the key properties of 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxy-5-methylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-[4-(1-ethyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methoxyphenyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyridine-2,4-diamine;3-[[5-chloro-2-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

5-chloro-2-N-(4-dimethylphosphoryl-2-methoxy-5-methylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-[4-(1-ethyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methoxyphenyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyridine-2,4-diamine;3-[[5-chloro-2-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 1805.35 g/mol, XLogP of 14.51, 26 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxy-5-methylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-[4-(1-ethyl-4-oxo-1,4λ5-azaphosphinan-4-yl)-2-methoxyphenyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyridine-2,4-diamine;3-[[5-chloro-2-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 161323555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).