5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]-6-N-methylpyrimidine-2,4,6-triamine

C29H41ClN9O2P — CID 118300644

About 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]-6-N-methylpyrimidine-2,4,6-triamine

5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]-6-N-methylpyrimidine-2,4,6-triamine (PubChem CID 118300644) has the molecular formula C29H41ClN9O2P and a molecular weight of 614.14 g/mol. Its IUPAC name is 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]-6-N-methylpyrimidine-2,4,6-triamine.

Molecular Properties

• Compound Name: 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]-6-N-methylpyrimidine-2,4,6-triamine
• PubChem CID: 118300644
• Molecular Formula: C29H41ClN9O2P
• Molecular Weight: 614.14 g/mol
• Exact Mass: 613.28
• IUPAC Name: 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]-6-N-methylpyrimidine-2,4,6-triamine
• SMILES: CNc1nc(Nc2ccc(N3CCN(N4CCN(C)CC4)CC3)cc2OC)nc(Nc2ccccc2P(C)(C)=O)c1Cl
• InChI: InChI=1S/C29H41ClN9O2P/c1-31-27-26(30)28(32-23-8-6-7-9-25(23)42(4,5)40)35-29(34-27)33-22-11-10-21(20-24(22)41-3)37-14-18-39(19-15-37)38-16-12-36(2)13-17-38/h6-11,20H,12-19H2,1-5H3,(H3,31,32,33,34,35)
• InChIKey: GCJNDMQDZZRVJH-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 101.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.14
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
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-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]-6-N-methylpyrimidine-2,4,6-triamine?

The IUPAC name of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]-6-N-methylpyrimidine-2,4,6-triamine (CID 118300644) is 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]-6-N-methylpyrimidine-2,4,6-triamine.

What is the SMILES notation for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]-6-N-methylpyrimidine-2,4,6-triamine?

The canonical SMILES for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]-6-N-methylpyrimidine-2,4,6-triamine is CNc1nc(Nc2ccc(N3CCN(N4CCN(C)CC4)CC3)cc2OC)nc(Nc2ccccc2P(C)(C)=O)c1Cl.

What is the InChIKey of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]-6-N-methylpyrimidine-2,4,6-triamine?

The InChIKey is GCJNDMQDZZRVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41ClN9O2P/c1-31-27-26(30)28(32-23-8-6-7-9-25(23)42(4,5)40)35-29(34-27)33-22-11-10-21(20-24(22)41-3)37-14-18-39(19-15-37)38-16-12-36(2)13-17-38/h6-11,20H,12-19H2,1-5H3,(H3,31,32,33,34,35).

What are the key properties of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]-6-N-methylpyrimidine-2,4,6-triamine?

5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]-6-N-methylpyrimidine-2,4,6-triamine has a molecular weight of 614.14 g/mol, XLogP of 4.20, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]-6-N-methylpyrimidine-2,4,6-triamine is sourced from PubChem (CID 118300644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).