4-[(6-dimethylphosphoryl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-4-yl)amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile

C27H31N8OP — CID 171605698

About 4-[(6-dimethylphosphoryl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-4-yl)amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile

4-[(6-dimethylphosphoryl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-4-yl)amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile (PubChem CID 171605698) has the molecular formula C27H31N8OP and a molecular weight of 514.57 g/mol. Its IUPAC name is 4-[(6-dimethylphosphoryl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-4-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-[(6-dimethylphosphoryl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-4-yl)amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile
• PubChem CID: 171605698
• Molecular Formula: C27H31N8OP
• Molecular Weight: 514.57 g/mol
• Exact Mass: 514.24
• IUPAC Name: 4-[(6-dimethylphosphoryl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-4-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(Nc4nc(P(C)(C)=O)cc5c4CCN5)n3)cc3c2C(CCC3)C1
• InChI: InChI=1S/C27H31N8OP/c1-35-14-17-6-4-5-16-9-20(10-18(15-35)24(16)17)31-27-30-13-19(12-28)25(34-27)33-26-21-7-8-29-22(21)11-23(32-26)37(2,3)36/h9-11,13,17,29H,4-8,14-15H2,1-3H3,(H2,30,31,32,33,34)
• InChIKey: RGTHVGFRUUTUQF-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 118.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.57
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
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 4-[(6-dimethylphosphoryl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-4-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-[(6-dimethylphosphoryl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-4-yl)amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile (CID 171605698) is 4-[(6-dimethylphosphoryl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-4-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-[(6-dimethylphosphoryl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-4-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-[(6-dimethylphosphoryl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-4-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(Nc4nc(P(C)(C)=O)cc5c4CCN5)n3)cc3c2C(CCC3)C1.

What is the InChIKey of 4-[(6-dimethylphosphoryl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-4-yl)amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile?

The InChIKey is RGTHVGFRUUTUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N8OP/c1-35-14-17-6-4-5-16-9-20(10-18(15-35)24(16)17)31-27-30-13-19(12-28)25(34-27)33-26-21-7-8-29-22(21)11-23(32-26)37(2,3)36/h9-11,13,17,29H,4-8,14-15H2,1-3H3,(H2,30,31,32,33,34).

What are the key properties of 4-[(6-dimethylphosphoryl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-4-yl)amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile?

4-[(6-dimethylphosphoryl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-4-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 514.57 g/mol, XLogP of 4.31, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6-dimethylphosphoryl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-4-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 171605698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).