2-[(2,4-dimethyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]-4-[(6-dimethylphosphoryl-2-pyridinyl)amino]pyrimidine-5-carbonitrile

C26H30N7OP — CID 171605743

About 2-[(2,4-dimethyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]-4-[(6-dimethylphosphoryl-2-pyridinyl)amino]pyrimidine-5-carbonitrile

2-[(2,4-dimethyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]-4-[(6-dimethylphosphoryl-2-pyridinyl)amino]pyrimidine-5-carbonitrile (PubChem CID 171605743) has the molecular formula C26H30N7OP and a molecular weight of 487.55 g/mol. Its IUPAC name is 2-[(2,4-dimethyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]-4-[(6-dimethylphosphoryl-2-pyridinyl)amino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[(2,4-dimethyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]-4-[(6-dimethylphosphoryl-2-pyridinyl)amino]pyrimidine-5-carbonitrile
• PubChem CID: 171605743
• Molecular Formula: C26H30N7OP
• Molecular Weight: 487.55 g/mol
• Exact Mass: 487.22
• IUPAC Name: 2-[(2,4-dimethyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]-4-[(6-dimethylphosphoryl-2-pyridinyl)amino]pyrimidine-5-carbonitrile
• SMILES: Cc1c(Nc2ncc(C#N)c(Nc3cccc(P(C)(C)=O)n3)n2)cc2c3c1CN(C)CC3CCC2
• InChI: InChI=1S/C26H30N7OP/c1-16-20-15-33(2)14-18-8-5-7-17(24(18)20)11-21(16)29-26-28-13-19(12-27)25(32-26)31-22-9-6-10-23(30-22)35(3,4)34/h6,9-11,13,18H,5,7-8,14-15H2,1-4H3,(H2,28,29,30,31,32)
• InChIKey: TXSHGQUGITUPSY-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 106.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.55
LogP ≤ 5	4.65
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 2-[(2,4-dimethyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]-4-[(6-dimethylphosphoryl-2-pyridinyl)amino]pyrimidine-5-carbonitrile?

The IUPAC name of 2-[(2,4-dimethyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]-4-[(6-dimethylphosphoryl-2-pyridinyl)amino]pyrimidine-5-carbonitrile (CID 171605743) is 2-[(2,4-dimethyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]-4-[(6-dimethylphosphoryl-2-pyridinyl)amino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-[(2,4-dimethyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]-4-[(6-dimethylphosphoryl-2-pyridinyl)amino]pyrimidine-5-carbonitrile?

The canonical SMILES for 2-[(2,4-dimethyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]-4-[(6-dimethylphosphoryl-2-pyridinyl)amino]pyrimidine-5-carbonitrile is Cc1c(Nc2ncc(C#N)c(Nc3cccc(P(C)(C)=O)n3)n2)cc2c3c1CN(C)CC3CCC2.

What is the InChIKey of 2-[(2,4-dimethyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]-4-[(6-dimethylphosphoryl-2-pyridinyl)amino]pyrimidine-5-carbonitrile?

The InChIKey is TXSHGQUGITUPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N7OP/c1-16-20-15-33(2)14-18-8-5-7-17(24(18)20)11-21(16)29-26-28-13-19(12-27)25(32-26)31-22-9-6-10-23(30-22)35(3,4)34/h6,9-11,13,18H,5,7-8,14-15H2,1-4H3,(H2,28,29,30,31,32).

What are the key properties of 2-[(2,4-dimethyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]-4-[(6-dimethylphosphoryl-2-pyridinyl)amino]pyrimidine-5-carbonitrile?

2-[(2,4-dimethyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]-4-[(6-dimethylphosphoryl-2-pyridinyl)amino]pyrimidine-5-carbonitrile has a molecular weight of 487.55 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,4-dimethyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]-4-[(6-dimethylphosphoryl-2-pyridinyl)amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 171605743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).