N-[5-bromo-2-[[4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-yl]-5-dimethylphosphorylquinoxalin-6-amine

C35H41BrN9O2P — CID 164848993

About N-[5-bromo-2-[[4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-yl]-5-dimethylphosphorylquinoxalin-6-amine

N-[5-bromo-2-[[4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-yl]-5-dimethylphosphorylquinoxalin-6-amine (PubChem CID 164848993) has the molecular formula C35H41BrN9O2P and a molecular weight of 730.65 g/mol. Its IUPAC name is N-[5-bromo-2-[[4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-yl]-5-dimethylphosphorylquinoxalin-6-amine.

Molecular Properties

• Compound Name: N-[5-bromo-2-[[4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-yl]-5-dimethylphosphorylquinoxalin-6-amine
• PubChem CID: 164848993
• Molecular Formula: C35H41BrN9O2P
• Molecular Weight: 730.65 g/mol
• Exact Mass: 729.23
• IUPAC Name: N-[5-bromo-2-[[4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-yl]-5-dimethylphosphorylquinoxalin-6-amine
• SMILES: COc1cc(N2CCN(C3CCCC3)CC2)c(-c2cnn(C)c2)cc1Cc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1
• InChI: InChI=1S/C35H41BrN9O2P/c1-43-22-24(20-40-43)26-17-23(31(47-2)19-30(26)45-15-13-44(14-16-45)25-7-5-6-8-25)18-32-39-21-27(36)35(42-32)41-29-10-9-28-33(38-12-11-37-28)34(29)48(3,4)46/h9-12,17,19-22,25H,5-8,13-16,18H2,1-4H3,(H,39,41,42)
• InChIKey: LYOXORXJRCYPRW-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 114.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.65
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
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 N-[5-bromo-2-[[4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-yl]-5-dimethylphosphorylquinoxalin-6-amine?

The IUPAC name of N-[5-bromo-2-[[4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-yl]-5-dimethylphosphorylquinoxalin-6-amine (CID 164848993) is N-[5-bromo-2-[[4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-yl]-5-dimethylphosphorylquinoxalin-6-amine.

What is the SMILES notation for N-[5-bromo-2-[[4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-yl]-5-dimethylphosphorylquinoxalin-6-amine?

The canonical SMILES for N-[5-bromo-2-[[4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-yl]-5-dimethylphosphorylquinoxalin-6-amine is COc1cc(N2CCN(C3CCCC3)CC2)c(-c2cnn(C)c2)cc1Cc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1.

What is the InChIKey of N-[5-bromo-2-[[4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-yl]-5-dimethylphosphorylquinoxalin-6-amine?

The InChIKey is LYOXORXJRCYPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41BrN9O2P/c1-43-22-24(20-40-43)26-17-23(31(47-2)19-30(26)45-15-13-44(14-16-45)25-7-5-6-8-25)18-32-39-21-27(36)35(42-32)41-29-10-9-28-33(38-12-11-37-28)34(29)48(3,4)46/h9-12,17,19-22,25H,5-8,13-16,18H2,1-4H3,(H,39,41,42).

What are the key properties of N-[5-bromo-2-[[4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-yl]-5-dimethylphosphorylquinoxalin-6-amine?

N-[5-bromo-2-[[4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-yl]-5-dimethylphosphorylquinoxalin-6-amine has a molecular weight of 730.65 g/mol, XLogP of 6.24, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-bromo-2-[[4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-yl]-5-dimethylphosphorylquinoxalin-6-amine is sourced from PubChem (CID 164848993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).