5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-(4-propan-2-yloxypiperidin-1-yl)phenyl]pyrimidine-2,4-diamine

C33H39BrN9O3P — CID 168838510

About 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-(4-propan-2-yloxypiperidin-1-yl)phenyl]pyrimidine-2,4-diamine

5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-(4-propan-2-yloxypiperidin-1-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 168838510) has the molecular formula C33H39BrN9O3P and a molecular weight of 720.61 g/mol. Its IUPAC name is 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-(4-propan-2-yloxypiperidin-1-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-(4-propan-2-yloxypiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
• PubChem CID: 168838510
• Molecular Formula: C33H39BrN9O3P
• Molecular Weight: 720.61 g/mol
• Exact Mass: 719.21
• IUPAC Name: 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-(4-propan-2-yloxypiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
• SMILES: COc1cc(N2CCC(OC(C)C)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1
• InChI: InChI=1S/C33H39BrN9O3P/c1-20(2)46-22-9-13-43(14-10-22)28-16-29(45-4)27(15-23(28)21-17-38-42(3)19-21)40-33-37-18-24(34)32(41-33)39-26-8-7-25-30(36-12-11-35-25)31(26)47(5,6)44/h7-8,11-12,15-20,22H,9-10,13-14H2,1-6H3,(H2,37,39,40,41)
• InChIKey: BWVDOMZGANYGCI-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 132.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	720.61
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-(4-propan-2-yloxypiperidin-1-yl)phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-(4-propan-2-yloxypiperidin-1-yl)phenyl]pyrimidine-2,4-diamine (CID 168838510) is 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-(4-propan-2-yloxypiperidin-1-yl)phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-(4-propan-2-yloxypiperidin-1-yl)phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-(4-propan-2-yloxypiperidin-1-yl)phenyl]pyrimidine-2,4-diamine is COc1cc(N2CCC(OC(C)C)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc3nccnc3c2P(C)(C)=O)n1.

What is the InChIKey of 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-(4-propan-2-yloxypiperidin-1-yl)phenyl]pyrimidine-2,4-diamine?

The InChIKey is BWVDOMZGANYGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39BrN9O3P/c1-20(2)46-22-9-13-43(14-10-22)28-16-29(45-4)27(15-23(28)21-17-38-42(3)19-21)40-33-37-18-24(34)32(41-33)39-26-8-7-25-30(36-12-11-35-25)31(26)47(5,6)44/h7-8,11-12,15-20,22H,9-10,13-14H2,1-6H3,(H2,37,39,40,41).

What are the key properties of 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-(4-propan-2-yloxypiperidin-1-yl)phenyl]pyrimidine-2,4-diamine?

5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-(4-propan-2-yloxypiperidin-1-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 720.61 g/mol, XLogP of 6.72, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-(4-propan-2-yloxypiperidin-1-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 168838510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).