5-bromo-2-[[4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)pyrimidin-4-amine

C35H45BrN7O2P — CID 164849000

About 5-bromo-2-[[4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)pyrimidin-4-amine

5-bromo-2-[[4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)pyrimidin-4-amine (PubChem CID 164849000) has the molecular formula C35H45BrN7O2P and a molecular weight of 706.67 g/mol. Its IUPAC name is 5-bromo-2-[[4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-bromo-2-[[4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)pyrimidin-4-amine
• PubChem CID: 164849000
• Molecular Formula: C35H45BrN7O2P
• Molecular Weight: 706.67 g/mol
• Exact Mass: 705.26
• IUPAC Name: 5-bromo-2-[[4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)pyrimidin-4-amine
• SMILES: COc1cc(N2CCN(C3CCCC3)CC2)c(-c2cnn(C)c2)cc1Cc1ncc(Br)c(Nc2ccc(C)c(C)c2P(C)(C)=O)n1
• InChI: InChI=1S/C35H45BrN7O2P/c1-23-11-12-30(34(24(23)2)46(5,6)44)39-35-29(36)21-37-33(40-35)18-25-17-28(26-20-38-41(3)22-26)31(19-32(25)45-4)43-15-13-42(14-16-43)27-9-7-8-10-27/h11-12,17,19-22,27H,7-10,13-16,18H2,1-6H3,(H,37,39,40)
• InChIKey: LTWZUJHXOPEFRO-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 88.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.67
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)pyrimidin-4-amine?

The IUPAC name of 5-bromo-2-[[4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)pyrimidin-4-amine (CID 164849000) is 5-bromo-2-[[4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)pyrimidin-4-amine.

What is the SMILES notation for 5-bromo-2-[[4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)pyrimidin-4-amine?

The canonical SMILES for 5-bromo-2-[[4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)pyrimidin-4-amine is COc1cc(N2CCN(C3CCCC3)CC2)c(-c2cnn(C)c2)cc1Cc1ncc(Br)c(Nc2ccc(C)c(C)c2P(C)(C)=O)n1.

What is the InChIKey of 5-bromo-2-[[4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)pyrimidin-4-amine?

The InChIKey is LTWZUJHXOPEFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45BrN7O2P/c1-23-11-12-30(34(24(23)2)46(5,6)44)39-35-29(36)21-37-33(40-35)18-25-17-28(26-20-38-41(3)22-26)31(19-32(25)45-4)43-15-13-42(14-16-43)27-9-7-8-10-27/h11-12,17,19-22,27H,7-10,13-16,18H2,1-6H3,(H,37,39,40).

What are the key properties of 5-bromo-2-[[4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)pyrimidin-4-amine?

5-bromo-2-[[4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)pyrimidin-4-amine has a molecular weight of 706.67 g/mol, XLogP of 6.91, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-[[4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)pyrimidin-4-amine is sourced from PubChem (CID 164849000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).