5-chloro-2-N-[2,5-dichloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine

C28H35Cl3N7OP — CID 166627448

About 5-chloro-2-N-[2,5-dichloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine

5-chloro-2-N-[2,5-dichloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine (PubChem CID 166627448) has the molecular formula C28H35Cl3N7OP and a molecular weight of 622.97 g/mol. Its IUPAC name is 5-chloro-2-N-[2,5-dichloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-2-N-[2,5-dichloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
• PubChem CID: 166627448
• Molecular Formula: C28H35Cl3N7OP
• Molecular Weight: 622.97 g/mol
• Exact Mass: 621.17
• IUPAC Name: 5-chloro-2-N-[2,5-dichloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
• SMILES: CN1CCN(C2CCN(c3cc(Cl)c(Nc4ncc(Cl)c(Nc5ccccc5P(C)(C)=O)n4)cc3Cl)CC2)CC1
• InChI: InChI=1S/C28H35Cl3N7OP/c1-36-12-14-37(15-13-36)19-8-10-38(11-9-19)25-17-20(29)24(16-21(25)30)34-28-32-18-22(31)27(35-28)33-23-6-4-5-7-26(23)40(2,3)39/h4-7,16-19H,8-15H2,1-3H3,(H2,32,33,34,35)
• InChIKey: NGCUFPTULYPMMY-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 76.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.97
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2,5-dichloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-2-N-[2,5-dichloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine (CID 166627448) is 5-chloro-2-N-[2,5-dichloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-2-N-[2,5-dichloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-2-N-[2,5-dichloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine is CN1CCN(C2CCN(c3cc(Cl)c(Nc4ncc(Cl)c(Nc5ccccc5P(C)(C)=O)n4)cc3Cl)CC2)CC1.

What is the InChIKey of 5-chloro-2-N-[2,5-dichloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?

The InChIKey is NGCUFPTULYPMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35Cl3N7OP/c1-36-12-14-37(15-13-36)19-8-10-38(11-9-19)25-17-20(29)24(16-21(25)30)34-28-32-18-22(31)27(35-28)33-23-6-4-5-7-26(23)40(2,3)39/h4-7,16-19H,8-15H2,1-3H3,(H2,32,33,34,35).

What are the key properties of 5-chloro-2-N-[2,5-dichloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?

5-chloro-2-N-[2,5-dichloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine has a molecular weight of 622.97 g/mol, XLogP of 6.39, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-[2,5-dichloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 166627448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).