5-chloro-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)-2-[[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidin-4-amine

C34H48ClN6O2P — CID 176511043

About 5-chloro-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)-2-[[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidin-4-amine

5-chloro-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)-2-[[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidin-4-amine (PubChem CID 176511043) has the molecular formula C34H48ClN6O2P and a molecular weight of 639.23 g/mol. Its IUPAC name is 5-chloro-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)-2-[[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-chloro-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)-2-[[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidin-4-amine
• PubChem CID: 176511043
• Molecular Formula: C34H48ClN6O2P
• Molecular Weight: 639.23 g/mol
• Exact Mass: 638.33
• IUPAC Name: 5-chloro-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)-2-[[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidin-4-amine
• SMILES: CCc1cc(Cc2ncc(Cl)c(Nc3ccc(C)c(C)c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1
• InChI: InChI=1S/C34H48ClN6O2P/c1-8-25-19-26(31(43-5)21-30(25)41-13-11-27(12-14-41)40-17-15-39(4)16-18-40)20-32-36-22-28(35)34(38-32)37-29-10-9-23(2)24(3)33(29)44(6,7)42/h9-10,19,21-22,27H,8,11-18,20H2,1-7H3,(H,36,37,38)
• InChIKey: YOAIWCGEPOOLJI-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 73.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.23
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
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-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)-2-[[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidin-4-amine?

The IUPAC name of 5-chloro-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)-2-[[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidin-4-amine (CID 176511043) is 5-chloro-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)-2-[[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidin-4-amine.

What is the SMILES notation for 5-chloro-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)-2-[[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidin-4-amine?

The canonical SMILES for 5-chloro-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)-2-[[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidin-4-amine is CCc1cc(Cc2ncc(Cl)c(Nc3ccc(C)c(C)c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1.

What is the InChIKey of 5-chloro-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)-2-[[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidin-4-amine?

The InChIKey is YOAIWCGEPOOLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48ClN6O2P/c1-8-25-19-26(31(43-5)21-30(25)41-13-11-27(12-14-41)40-17-15-39(4)16-18-40)20-32-36-22-28(35)34(38-32)37-29-10-9-23(2)24(3)33(29)44(6,7)42/h9-10,19,21-22,27H,8,11-18,20H2,1-7H3,(H,36,37,38).

What are the key properties of 5-chloro-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)-2-[[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidin-4-amine?

5-chloro-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)-2-[[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidin-4-amine has a molecular weight of 639.23 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)-2-[[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 176511043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).