3-amino-2-chloro-N-[2-(diethoxyphosphorylmethyl)phenyl]-N'-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]iminomethyl]prop-2-enimidamide;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N,4-N-dimethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;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

C102H131ClF6N22O10P4 — CID 157233376

About 3-amino-2-chloro-N-[2-(diethoxyphosphorylmethyl)phenyl]-N'-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]iminomethyl]prop-2-enimidamide;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N,4-N-dimethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;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

3-amino-2-chloro-N-[2-(diethoxyphosphorylmethyl)phenyl]-N'-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]iminomethyl]prop-2-enimidamide;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N,4-N-dimethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;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 157233376) has the molecular formula C102H131ClF6N22O10P4 and a molecular weight of 2098.65 g/mol. Its IUPAC name is 3-amino-2-chloro-N-[2-(diethoxyphosphorylmethyl)phenyl]-N'-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]iminomethyl]prop-2-enimidamide;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N,4-N-dimethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;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: 3-amino-2-chloro-N-[2-(diethoxyphosphorylmethyl)phenyl]-N'-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]iminomethyl]prop-2-enimidamide;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N,4-N-dimethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;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: 157233376
• Molecular Formula: C102H131ClF6N22O10P4
• Molecular Weight: 2098.65 g/mol
• Exact Mass: 2096.90
• IUPAC Name: 3-amino-2-chloro-N-[2-(diethoxyphosphorylmethyl)phenyl]-N'-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]iminomethyl]prop-2-enimidamide;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N,4-N-dimethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;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)(Cc1ccccc1N/C(=N/C=N/c1ccc(N2CCC(N3CCN(C)CC3)CC2)cc1OC)C(Cl)=CN)OCC.COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2ccn(-c3ccccc3P(C)(C)=O)c2n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(C(F)(F)F)c(N(C)C)n1.COc1ccc2c(c1)CN(c1nc(Nc3ccc(P(C)(C)=O)cc3)ncc1C(F)(F)F)CC2
• InChI: InChI=1S/C32H47ClN7O4P.C31H40N7O2P.C23H24F3N4O2P.C16H20F3N4O2P/c1-5-43-45(41,44-6-2)23-25-9-7-8-10-29(25)37-32(28(33)22-34)36-24-35-30-12-11-27(21-31(30)42-4)39-15-13-26(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;1-32-18-7-4-15-10-11-30(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;1-23(2)14-11(16(17,18)19)9-20-15(22-14)21-12-7-6-10(26(4,5)24)8-13(12)25-3/h7-12,21-22,24,26H,5-6,13-20,23,34H2,1-4H3,(H,35,36,37);5-11,16,21-22,24H,12-15,17-20H2,1-4H3,(H,32,33,34);4-9,12-13H,10-11,14H2,1-3H3,(H,27,28,29);6-9H,1-5H3,(H,20,21,22)
• InChIKey: NNPNKRIWZYOKCM-UHFFFAOYSA-N
• XLogP: 19.14
• TPSA: 330.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 30
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2098.65
LogP ≤ 5	19.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-chloro-N-[2-(diethoxyphosphorylmethyl)phenyl]-N'-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]iminomethyl]prop-2-enimidamide;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N,4-N-dimethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;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 3-amino-2-chloro-N-[2-(diethoxyphosphorylmethyl)phenyl]-N'-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]iminomethyl]prop-2-enimidamide;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N,4-N-dimethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;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 157233376) is 3-amino-2-chloro-N-[2-(diethoxyphosphorylmethyl)phenyl]-N'-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]iminomethyl]prop-2-enimidamide;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N,4-N-dimethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;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 3-amino-2-chloro-N-[2-(diethoxyphosphorylmethyl)phenyl]-N'-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]iminomethyl]prop-2-enimidamide;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N,4-N-dimethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;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 3-amino-2-chloro-N-[2-(diethoxyphosphorylmethyl)phenyl]-N'-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]iminomethyl]prop-2-enimidamide;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N,4-N-dimethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;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)(Cc1ccccc1N/C(=N/C=N/c1ccc(N2CCC(N3CCN(C)CC3)CC2)cc1OC)C(Cl)=CN)OCC.COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2ccn(-c3ccccc3P(C)(C)=O)c2n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(C(F)(F)F)c(N(C)C)n1.COc1ccc2c(c1)CN(c1nc(Nc3ccc(P(C)(C)=O)cc3)ncc1C(F)(F)F)CC2.

What is the InChIKey of 3-amino-2-chloro-N-[2-(diethoxyphosphorylmethyl)phenyl]-N'-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]iminomethyl]prop-2-enimidamide;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N,4-N-dimethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;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 NNPNKRIWZYOKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47ClN7O4P.C31H40N7O2P.C23H24F3N4O2P.C16H20F3N4O2P/c1-5-43-45(41,44-6-2)23-25-9-7-8-10-29(25)37-32(28(33)22-34)36-24-35-30-12-11-27(21-31(30)42-4)39-15-13-26(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;1-32-18-7-4-15-10-11-30(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;1-23(2)14-11(16(17,18)19)9-20-15(22-14)21-12-7-6-10(26(4,5)24)8-13(12)25-3/h7-12,21-22,24,26H,5-6,13-20,23,34H2,1-4H3,(H,35,36,37);5-11,16,21-22,24H,12-15,17-20H2,1-4H3,(H,32,33,34);4-9,12-13H,10-11,14H2,1-3H3,(H,27,28,29);6-9H,1-5H3,(H,20,21,22).

What are the key properties of 3-amino-2-chloro-N-[2-(diethoxyphosphorylmethyl)phenyl]-N'-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]iminomethyl]prop-2-enimidamide;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N,4-N-dimethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;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?

3-amino-2-chloro-N-[2-(diethoxyphosphorylmethyl)phenyl]-N'-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]iminomethyl]prop-2-enimidamide;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N,4-N-dimethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;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 2098.65 g/mol, XLogP of 19.14, 30 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-2-chloro-N-[2-(diethoxyphosphorylmethyl)phenyl]-N'-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]iminomethyl]prop-2-enimidamide;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N,4-N-dimethyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;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 157233376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).