5-chloro-4-N-(2-cyclopropyl-5-dimethylphosphanylquinolin-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine

C39H48ClN10OP — CID 172765974

About 5-chloro-4-N-(2-cyclopropyl-5-dimethylphosphanylquinolin-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine

5-chloro-4-N-(2-cyclopropyl-5-dimethylphosphanylquinolin-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 172765974) has the molecular formula C39H48ClN10OP and a molecular weight of 739.31 g/mol. Its IUPAC name is 5-chloro-4-N-(2-cyclopropyl-5-dimethylphosphanylquinolin-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-4-N-(2-cyclopropyl-5-dimethylphosphanylquinolin-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine
• PubChem CID: 172765974
• Molecular Formula: C39H48ClN10OP
• Molecular Weight: 739.31 g/mol
• Exact Mass: 738.34
• IUPAC Name: 5-chloro-4-N-(2-cyclopropyl-5-dimethylphosphanylquinolin-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Cl)c(Nc2ccc3nc(C4CC4)ccc3c2P(C)C)n1
• InChI: InChI=1S/C39H48ClN10OP/c1-47-16-18-49(19-17-47)27-12-14-50(15-13-27)35-21-36(51-3)34(20-29(35)26-22-42-48(2)24-26)45-39-41-23-30(40)38(46-39)44-33-11-10-32-28(37(33)52(4)5)8-9-31(43-32)25-6-7-25/h8-11,20-25,27H,6-7,12-19H2,1-5H3,(H2,41,44,45,46)
• InChIKey: MHWCXNODSCWZNN-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 99.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	739.31
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-cyclopropyl-5-dimethylphosphanylquinolin-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-4-N-(2-cyclopropyl-5-dimethylphosphanylquinolin-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine (CID 172765974) is 5-chloro-4-N-(2-cyclopropyl-5-dimethylphosphanylquinolin-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-4-N-(2-cyclopropyl-5-dimethylphosphanylquinolin-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-4-N-(2-cyclopropyl-5-dimethylphosphanylquinolin-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine is COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Cl)c(Nc2ccc3nc(C4CC4)ccc3c2P(C)C)n1.

What is the InChIKey of 5-chloro-4-N-(2-cyclopropyl-5-dimethylphosphanylquinolin-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine?

The InChIKey is MHWCXNODSCWZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48ClN10OP/c1-47-16-18-49(19-17-47)27-12-14-50(15-13-27)35-21-36(51-3)34(20-29(35)26-22-42-48(2)24-26)45-39-41-23-30(40)38(46-39)44-33-11-10-32-28(37(33)52(4)5)8-9-31(43-32)25-6-7-25/h8-11,20-25,27H,6-7,12-19H2,1-5H3,(H2,41,44,45,46).

What are the key properties of 5-chloro-4-N-(2-cyclopropyl-5-dimethylphosphanylquinolin-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine?

5-chloro-4-N-(2-cyclopropyl-5-dimethylphosphanylquinolin-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 739.31 g/mol, XLogP of 7.03, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-N-(2-cyclopropyl-5-dimethylphosphanylquinolin-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 172765974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).