5-bromo-2-N-[6-(cyclopropylmethyl)-8-methoxy-3-methyl-4,5-dihydropyrazolo[5,4-d][1]benzazepin-9-yl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine

C₃₁H₃₃BrN₉O₂P — CID 163812106

About 5-bromo-2-N-[6-(cyclopropylmethyl)-8-methoxy-3-methyl-4,5-dihydropyrazolo[5,4-d][1]benzazepin-9-yl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine

5-bromo-2-N-[6-(cyclopropylmethyl)-8-methoxy-3-methyl-4,5-dihydropyrazolo[5,4-d][1]benzazepin-9-yl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine (PubChem CID 163812106) has the molecular formula C₃₁H₃₃BrN₉O₂P and a molecular weight of 674.54 g/mol. Its IUPAC name is 5-bromo-2-N-[6-(cyclopropylmethyl)-8-methoxy-3-methyl-4,5-dihydropyrazolo[5,4-d][1]benzazepin-9-yl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-bromo-2-N-[6-(cyclopropylmethyl)-8-methoxy-3-methyl-4,5-dihydropyrazolo[5,4-d][1]benzazepin-9-yl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
• PubChem CID: 163812106
• Molecular Formula: C₃₁H₃₃BrN₉O₂P
• Molecular Weight: 674.54 g/mol
• Exact Mass: 673.17
• IUPAC Name: 5-bromo-2-N-[6-(cyclopropylmethyl)-8-methoxy-3-methyl-4,5-dihydropyrazolo[5,4-d][1]benzazepin-9-yl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
• SMILES: COc1cc2c(cc1Nc1ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n1)-c1cnn(C)c1CCN2CC1CC1
• InChI: InChI=1S/C31H33BrN9O2P/c1-40-25-9-12-41(17-18-5-6-18)26-14-27(43-2)24(13-19(26)20(25)15-36-40)38-31-35-16-21(32)30(39-31)37-23-8-7-22-28(34-11-10-33-22)29(23)44(3,4)42/h7-8,10-11,13-16,18H,5-6,9,12,17H2,1-4H3,(H2,35,37,38,39)
• InChIKey: NOEIZOWJJLWWML-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 122.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	674.54
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
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 5-bromo-2-N-[6-(cyclopropylmethyl)-8-methoxy-3-methyl-4,5-dihydropyrazolo[5,4-d][1]benzazepin-9-yl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine?

The IUPAC name of 5-bromo-2-N-[6-(cyclopropylmethyl)-8-methoxy-3-methyl-4,5-dihydropyrazolo[5,4-d][1]benzazepin-9-yl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine (CID 163812106) is 5-bromo-2-N-[6-(cyclopropylmethyl)-8-methoxy-3-methyl-4,5-dihydropyrazolo[5,4-d][1]benzazepin-9-yl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-bromo-2-N-[6-(cyclopropylmethyl)-8-methoxy-3-methyl-4,5-dihydropyrazolo[5,4-d][1]benzazepin-9-yl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-bromo-2-N-[6-(cyclopropylmethyl)-8-methoxy-3-methyl-4,5-dihydropyrazolo[5,4-d][1]benzazepin-9-yl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine is COc1cc2c(cc1Nc1ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n1)-c1cnn(C)c1CCN2CC1CC1.

What is the InChIKey of 5-bromo-2-N-[6-(cyclopropylmethyl)-8-methoxy-3-methyl-4,5-dihydropyrazolo[5,4-d][1]benzazepin-9-yl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine?

The InChIKey is NOEIZOWJJLWWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33BrN9O2P/c1-40-25-9-12-41(17-18-5-6-18)26-14-27(43-2)24(13-19(26)20(25)15-36-40)38-31-35-16-21(32)30(39-31)37-23-8-7-22-28(34-11-10-33-22)29(23)44(3,4)42/h7-8,10-11,13-16,18H,5-6,9,12,17H2,1-4H3,(H2,35,37,38,39).

What are the key properties of 5-bromo-2-N-[6-(cyclopropylmethyl)-8-methoxy-3-methyl-4,5-dihydropyrazolo[5,4-d][1]benzazepin-9-yl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine?

5-bromo-2-N-[6-(cyclopropylmethyl)-8-methoxy-3-methyl-4,5-dihydropyrazolo[5,4-d][1]benzazepin-9-yl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine has a molecular weight of 674.54 g/mol, XLogP of 6.10, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-N-[6-(cyclopropylmethyl)-8-methoxy-3-methyl-4,5-dihydropyrazolo[5,4-d][1]benzazepin-9-yl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 163812106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163812106 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.