5-chloro-4-N-[2-(diethoxyphosphorylmethyl)phenyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;1-[6-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone;N-(4-dimethylphosphorylphenyl)-4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine;7-(2-dimethylphosphorylphenyl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine

C112H141Cl2F3N24O12P4 — CID 160799019

About 5-chloro-4-N-[2-(diethoxyphosphorylmethyl)phenyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;1-[6-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone;N-(4-dimethylphosphorylphenyl)-4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine;7-(2-dimethylphosphorylphenyl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine

5-chloro-4-N-[2-(diethoxyphosphorylmethyl)phenyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;1-[6-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone;N-(4-dimethylphosphorylphenyl)-4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine;7-(2-dimethylphosphorylphenyl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 160799019) has the molecular formula C112H141Cl2F3N24O12P4 and a molecular weight of 2267.31 g/mol. Its IUPAC name is 5-chloro-4-N-[2-(diethoxyphosphorylmethyl)phenyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;1-[6-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone;N-(4-dimethylphosphorylphenyl)-4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine;7-(2-dimethylphosphorylphenyl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-chloro-4-N-[2-(diethoxyphosphorylmethyl)phenyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;1-[6-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone;N-(4-dimethylphosphorylphenyl)-4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine;7-(2-dimethylphosphorylphenyl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
• PubChem CID: 160799019
• Molecular Formula: C112H141Cl2F3N24O12P4
• Molecular Weight: 2267.31 g/mol
• Exact Mass: 2264.94
• IUPAC Name: 5-chloro-4-N-[2-(diethoxyphosphorylmethyl)phenyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;1-[6-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone;N-(4-dimethylphosphorylphenyl)-4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine;7-(2-dimethylphosphorylphenyl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
• SMILES: CCOP(=O)(Cc1ccccc1Nc1nc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2OC)ncc1Cl)OCC.COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2ccn(-c3ccccc3P(C)(C)=O)c2n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2cc3c(cc2OC)CCN3C(=O)CN(C)C)n1.COc1ccc2c(c1)CN(c1nc(Nc3ccc(P(C)(C)=O)cc3)ncc1C(F)(F)F)CC2
• InChI: InChI=1S/C32H45ClN7O4P.C31H40N7O2P.C26H32ClN6O4P.C23H24F3N4O2P/c1-5-43-45(41,44-6-2)23-24-9-7-8-10-28(24)35-31-27(33)22-34-32(37-31)36-29-12-11-26(21-30(29)42-4)39-15-13-25(14-16-39)40-19-17-38(3)18-20-40;1-35-17-19-37(20-18-35)24-12-14-36(15-13-24)25-9-10-26(28(21-25)40-2)33-31-32-22-23-11-16-38(30(23)34-31)27-7-5-6-8-29(27)41(3,4)39;1-32(2)15-24(34)33-10-9-16-11-22(36-3)20(13-21(16)33)29-25-18(27)14-28-26(31-25)30-19-8-7-17(38(5,6)35)12-23(19)37-4;1-32-18-7-4-15-10-11-30(14-16(15)12-18)21-20(23(24,25)26)13-27-22(29-21)28-17-5-8-19(9-6-17)33(2,3)31/h7-12,21-22,25H,5-6,13-20,23H2,1-4H3,(H2,34,35,36,37);5-11,16,21-22,24H,12-15,17-20H2,1-4H3,(H,32,33,34);7-8,11-14H,9-10,15H2,1-6H3,(H2,28,29,30,31);4-9,12-13H,10-11,14H2,1-3H3,(H,27,28,29)
• InChIKey: SCUVEDDAPIWTOI-UHFFFAOYSA-N
• XLogP: 20.64
• TPSA: 359.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 35
• Rotatable Bonds: 34
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2267.31
LogP ≤ 5	20.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-[2-(diethoxyphosphorylmethyl)phenyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;1-[6-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone;N-(4-dimethylphosphorylphenyl)-4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine;7-(2-dimethylphosphorylphenyl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine?

The IUPAC name of 5-chloro-4-N-[2-(diethoxyphosphorylmethyl)phenyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;1-[6-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone;N-(4-dimethylphosphorylphenyl)-4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine;7-(2-dimethylphosphorylphenyl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine (CID 160799019) is 5-chloro-4-N-[2-(diethoxyphosphorylmethyl)phenyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;1-[6-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone;N-(4-dimethylphosphorylphenyl)-4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine;7-(2-dimethylphosphorylphenyl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine.

What is the SMILES notation for 5-chloro-4-N-[2-(diethoxyphosphorylmethyl)phenyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;1-[6-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone;N-(4-dimethylphosphorylphenyl)-4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine;7-(2-dimethylphosphorylphenyl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine?

The canonical SMILES for 5-chloro-4-N-[2-(diethoxyphosphorylmethyl)phenyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;1-[6-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone;N-(4-dimethylphosphorylphenyl)-4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine;7-(2-dimethylphosphorylphenyl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine is CCOP(=O)(Cc1ccccc1Nc1nc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2OC)ncc1Cl)OCC.COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2ccn(-c3ccccc3P(C)(C)=O)c2n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2cc3c(cc2OC)CCN3C(=O)CN(C)C)n1.COc1ccc2c(c1)CN(c1nc(Nc3ccc(P(C)(C)=O)cc3)ncc1C(F)(F)F)CC2.

What is the InChIKey of 5-chloro-4-N-[2-(diethoxyphosphorylmethyl)phenyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;1-[6-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone;N-(4-dimethylphosphorylphenyl)-4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine;7-(2-dimethylphosphorylphenyl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine?

The InChIKey is SCUVEDDAPIWTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45ClN7O4P.C31H40N7O2P.C26H32ClN6O4P.C23H24F3N4O2P/c1-5-43-45(41,44-6-2)23-24-9-7-8-10-28(24)35-31-27(33)22-34-32(37-31)36-29-12-11-26(21-30(29)42-4)39-15-13-25(14-16-39)40-19-17-38(3)18-20-40;1-35-17-19-37(20-18-35)24-12-14-36(15-13-24)25-9-10-26(28(21-25)40-2)33-31-32-22-23-11-16-38(30(23)34-31)27-7-5-6-8-29(27)41(3,4)39;1-32(2)15-24(34)33-10-9-16-11-22(36-3)20(13-21(16)33)29-25-18(27)14-28-26(31-25)30-19-8-7-17(38(5,6)35)12-23(19)37-4;1-32-18-7-4-15-10-11-30(14-16(15)12-18)21-20(23(24,25)26)13-27-22(29-21)28-17-5-8-19(9-6-17)33(2,3)31/h7-12,21-22,25H,5-6,13-20,23H2,1-4H3,(H2,34,35,36,37);5-11,16,21-22,24H,12-15,17-20H2,1-4H3,(H,32,33,34);7-8,11-14H,9-10,15H2,1-6H3,(H2,28,29,30,31);4-9,12-13H,10-11,14H2,1-3H3,(H,27,28,29).

What are the key properties of 5-chloro-4-N-[2-(diethoxyphosphorylmethyl)phenyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;1-[6-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone;N-(4-dimethylphosphorylphenyl)-4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine;7-(2-dimethylphosphorylphenyl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine?

5-chloro-4-N-[2-(diethoxyphosphorylmethyl)phenyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;1-[6-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone;N-(4-dimethylphosphorylphenyl)-4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine;7-(2-dimethylphosphorylphenyl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 2267.31 g/mol, XLogP of 20.64, 34 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-N-[2-(diethoxyphosphorylmethyl)phenyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;1-[6-[[5-chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone;N-(4-dimethylphosphorylphenyl)-4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine;7-(2-dimethylphosphorylphenyl)-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 160799019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).