5-chloro-4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2,5-dihydropyrimidine-2,4-diamine

C30H43ClN7O3P — CID 123986707

About 5-chloro-4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2,5-dihydropyrimidine-2,4-diamine

5-chloro-4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2,5-dihydropyrimidine-2,4-diamine (PubChem CID 123986707) has the molecular formula C30H43ClN7O3P and a molecular weight of 616.15 g/mol. Its IUPAC name is 5-chloro-4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2,5-dihydropyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2,5-dihydropyrimidine-2,4-diamine
• PubChem CID: 123986707
• Molecular Formula: C30H43ClN7O3P
• Molecular Weight: 616.15 g/mol
• Exact Mass: 615.29
• IUPAC Name: 5-chloro-4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2,5-dihydropyrimidine-2,4-diamine
• SMILES: COc1cc(P(C)(C)=O)ccc1NC1=NC(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2OC)N=CC1Cl
• InChI: InChI=1S/C30H43ClN7O3P/c1-36-14-16-38(17-15-36)21-10-12-37(13-11-21)22-6-8-26(27(18-22)40-2)34-30-32-20-24(31)29(35-30)33-25-9-7-23(42(4,5)39)19-28(25)41-3/h6-9,18-21,24,30,34H,10-17H2,1-5H3,(H,33,35)
• InChIKey: FRUDJCCRMIFTGP-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 94.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.15
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2,5-dihydropyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2,5-dihydropyrimidine-2,4-diamine (CID 123986707) is 5-chloro-4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2,5-dihydropyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2,5-dihydropyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2,5-dihydropyrimidine-2,4-diamine is COc1cc(P(C)(C)=O)ccc1NC1=NC(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2OC)N=CC1Cl.

What is the InChIKey of 5-chloro-4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2,5-dihydropyrimidine-2,4-diamine?

The InChIKey is FRUDJCCRMIFTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43ClN7O3P/c1-36-14-16-38(17-15-36)21-10-12-37(13-11-21)22-6-8-26(27(18-22)40-2)34-30-32-20-24(31)29(35-30)33-25-9-7-23(42(4,5)39)19-28(25)41-3/h6-9,18-21,24,30,34H,10-17H2,1-5H3,(H,33,35).

What are the key properties of 5-chloro-4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2,5-dihydropyrimidine-2,4-diamine?

5-chloro-4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2,5-dihydropyrimidine-2,4-diamine has a molecular weight of 616.15 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2,5-dihydropyrimidine-2,4-diamine is sourced from PubChem (CID 123986707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).