4-[(1-dimethylphosphorylisoquinolin-3-yl)amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile

C29H30N7OP — CID 171606030

About 4-[(1-dimethylphosphorylisoquinolin-3-yl)amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile

4-[(1-dimethylphosphorylisoquinolin-3-yl)amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile (PubChem CID 171606030) has the molecular formula C29H30N7OP and a molecular weight of 523.58 g/mol. Its IUPAC name is 4-[(1-dimethylphosphorylisoquinolin-3-yl)amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[(1-dimethylphosphorylisoquinolin-3-yl)amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile
• PubChem CID: 171606030
• Molecular Formula: C29H30N7OP
• Molecular Weight: 523.58 g/mol
• Exact Mass: 523.22
• IUPAC Name: 4-[(1-dimethylphosphorylisoquinolin-3-yl)amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile
• SMILES: CN1Cc2cc(Nc3ncc(C#N)c(Nc4cc5ccccc5c(P(C)(C)=O)n4)n3)cc3c2C(CCC3)C1
• InChI: InChI=1S/C29H30N7OP/c1-36-16-20-9-6-8-19-11-23(12-21(17-36)26(19)20)32-29-31-15-22(14-30)27(35-29)33-25-13-18-7-4-5-10-24(18)28(34-25)38(2,3)37/h4-5,7,10-13,15,20H,6,8-9,16-17H2,1-3H3,(H2,31,32,33,34,35)
• InChIKey: VALQSTKWMULDJC-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 106.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.58
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
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 4-[(1-dimethylphosphorylisoquinolin-3-yl)amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile?

The IUPAC name of 4-[(1-dimethylphosphorylisoquinolin-3-yl)amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile (CID 171606030) is 4-[(1-dimethylphosphorylisoquinolin-3-yl)amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-[(1-dimethylphosphorylisoquinolin-3-yl)amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-[(1-dimethylphosphorylisoquinolin-3-yl)amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile is CN1Cc2cc(Nc3ncc(C#N)c(Nc4cc5ccccc5c(P(C)(C)=O)n4)n3)cc3c2C(CCC3)C1.

What is the InChIKey of 4-[(1-dimethylphosphorylisoquinolin-3-yl)amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile?

The InChIKey is VALQSTKWMULDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N7OP/c1-36-16-20-9-6-8-19-11-23(12-21(17-36)26(19)20)32-29-31-15-22(14-30)27(35-29)33-25-13-18-7-4-5-10-24(18)28(34-25)38(2,3)37/h4-5,7,10-13,15,20H,6,8-9,16-17H2,1-3H3,(H2,31,32,33,34,35).

What are the key properties of 4-[(1-dimethylphosphorylisoquinolin-3-yl)amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile?

4-[(1-dimethylphosphorylisoquinolin-3-yl)amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile has a molecular weight of 523.58 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1-dimethylphosphorylisoquinolin-3-yl)amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 171606030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).