5-chloro-4-N-(2-dimethylphosphoryl-3-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[2-(1-oxo-1λ5-phospholan-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C92H123Cl2N22O6P3 — CID 157123382

About 5-chloro-4-N-(2-dimethylphosphoryl-3-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[2-(1-oxo-1λ5-phospholan-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

5-chloro-4-N-(2-dimethylphosphoryl-3-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[2-(1-oxo-1λ5-phospholan-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 157123382) has the molecular formula C92H123Cl2N22O6P3 and a molecular weight of 1796.97 g/mol. Its IUPAC name is 5-chloro-4-N-(2-dimethylphosphoryl-3-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[2-(1-oxo-1λ5-phospholan-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-4-N-(2-dimethylphosphoryl-3-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[2-(1-oxo-1λ5-phospholan-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 157123382
• Molecular Formula: C92H123Cl2N22O6P3
• Molecular Weight: 1796.97 g/mol
• Exact Mass: 1794.86
• IUPAC Name: 5-chloro-4-N-(2-dimethylphosphoryl-3-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[2-(1-oxo-1λ5-phospholan-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1nc(Nc2ccccc2P(C)(C)=O)c2cc[nH]c2n1.COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2cccc(C)c2P(C)(C)=O)n1.COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P2(=O)CCCC2)n1
• InChI: InChI=1S/C31H41ClN7O2P.C31H41N8O2P.C30H41ClN7O2P/c1-37-15-17-39(18-16-37)23-11-13-38(14-12-23)24-9-10-26(28(21-24)41-2)35-31-33-22-25(32)30(36-31)34-27-7-3-4-8-29(27)42(40)19-5-6-20-42;1-37-17-19-39(20-18-37)22-12-15-38(16-13-22)23-9-10-25(27(21-23)41-2)34-31-35-29-24(11-14-32-29)30(36-31)33-26-7-5-6-8-28(26)42(3,4)40;1-21-7-6-8-26(28(21)41(4,5)39)33-29-24(31)20-32-30(35-29)34-25-10-9-23(19-27(25)40-3)37-13-11-22(12-14-37)38-17-15-36(2)16-18-38/h3-4,7-10,21-23H,5-6,11-20H2,1-2H3,(H2,33,34,35,36);5-11,14,21-22H,12-13,15-20H2,1-4H3,(H3,32,33,34,35,36);6-10,19-20,22H,11-18H2,1-5H3,(H2,32,33,34,35)
• InChIKey: AIFULLHYYKAQTL-UHFFFAOYSA-N
• XLogP: 15.94
• TPSA: 273.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 24
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1796.97
LogP ≤ 5	15.94
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 5-chloro-4-N-(2-dimethylphosphoryl-3-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[2-(1-oxo-1λ5-phospholan-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-4-N-(2-dimethylphosphoryl-3-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[2-(1-oxo-1λ5-phospholan-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 157123382) is 5-chloro-4-N-(2-dimethylphosphoryl-3-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[2-(1-oxo-1λ5-phospholan-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-4-N-(2-dimethylphosphoryl-3-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[2-(1-oxo-1λ5-phospholan-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-4-N-(2-dimethylphosphoryl-3-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[2-(1-oxo-1λ5-phospholan-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1nc(Nc2ccccc2P(C)(C)=O)c2cc[nH]c2n1.COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2cccc(C)c2P(C)(C)=O)n1.COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P2(=O)CCCC2)n1.

What is the InChIKey of 5-chloro-4-N-(2-dimethylphosphoryl-3-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[2-(1-oxo-1λ5-phospholan-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The InChIKey is AIFULLHYYKAQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41ClN7O2P.C31H41N8O2P.C30H41ClN7O2P/c1-37-15-17-39(18-16-37)23-11-13-38(14-12-23)24-9-10-26(28(21-24)41-2)35-31-33-22-25(32)30(36-31)34-27-7-3-4-8-29(27)42(40)19-5-6-20-42;1-37-17-19-39(20-18-37)22-12-15-38(16-13-22)23-9-10-25(27(21-23)41-2)34-31-35-29-24(11-14-32-29)30(36-31)33-26-7-5-6-8-28(26)42(3,4)40;1-21-7-6-8-26(28(21)41(4,5)39)33-29-24(31)20-32-30(35-29)34-25-10-9-23(19-27(25)40-3)37-13-11-22(12-14-37)38-17-15-36(2)16-18-38/h3-4,7-10,21-23H,5-6,11-20H2,1-2H3,(H2,33,34,35,36);5-11,14,21-22H,12-13,15-20H2,1-4H3,(H3,32,33,34,35,36);6-10,19-20,22H,11-18H2,1-5H3,(H2,32,33,34,35).

What are the key properties of 5-chloro-4-N-(2-dimethylphosphoryl-3-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[2-(1-oxo-1λ5-phospholan-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

5-chloro-4-N-(2-dimethylphosphoryl-3-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[2-(1-oxo-1λ5-phospholan-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 1796.97 g/mol, XLogP of 15.94, 24 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-N-(2-dimethylphosphoryl-3-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[2-(1-oxo-1λ5-phospholan-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 157123382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).