2-[(7,7-difluoro-2-methyl-3,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-yl)amino]-4-[(6-dimethylphosphoryl-2-pyridinyl)amino]pyrimidine-5-carbonitrile

C25H26F2N7OP — CID 171606080

About 2-[(7,7-difluoro-2-methyl-3,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-yl)amino]-4-[(6-dimethylphosphoryl-2-pyridinyl)amino]pyrimidine-5-carbonitrile

2-[(7,7-difluoro-2-methyl-3,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-yl)amino]-4-[(6-dimethylphosphoryl-2-pyridinyl)amino]pyrimidine-5-carbonitrile (PubChem CID 171606080) has the molecular formula C25H26F2N7OP and a molecular weight of 509.50 g/mol. Its IUPAC name is 2-[(7,7-difluoro-2-methyl-3,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-yl)amino]-4-[(6-dimethylphosphoryl-2-pyridinyl)amino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[(7,7-difluoro-2-methyl-3,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-yl)amino]-4-[(6-dimethylphosphoryl-2-pyridinyl)amino]pyrimidine-5-carbonitrile
• PubChem CID: 171606080
• Molecular Formula: C25H26F2N7OP
• Molecular Weight: 509.50 g/mol
• Exact Mass: 509.19
• IUPAC Name: 2-[(7,7-difluoro-2-methyl-3,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-yl)amino]-4-[(6-dimethylphosphoryl-2-pyridinyl)amino]pyrimidine-5-carbonitrile
• SMILES: CN1Cc2cc(Nc3ncc(C#N)c(Nc4cccc(P(C)(C)=O)n4)n3)cc3c2C(CCC3(F)F)C1
• InChI: InChI=1S/C25H26F2N7OP/c1-34-13-15-7-8-25(26,27)19-10-18(9-16(14-34)22(15)19)30-24-29-12-17(11-28)23(33-24)32-20-5-4-6-21(31-20)36(2,3)35/h4-6,9-10,12,15H,7-8,13-14H2,1-3H3,(H2,29,30,31,32,33)
• InChIKey: JUCWJSXYCJHGFI-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 106.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.50
LogP ≤ 5	4.89
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-[(7,7-difluoro-2-methyl-3,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-yl)amino]-4-[(6-dimethylphosphoryl-2-pyridinyl)amino]pyrimidine-5-carbonitrile?

The IUPAC name of 2-[(7,7-difluoro-2-methyl-3,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-yl)amino]-4-[(6-dimethylphosphoryl-2-pyridinyl)amino]pyrimidine-5-carbonitrile (CID 171606080) is 2-[(7,7-difluoro-2-methyl-3,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-yl)amino]-4-[(6-dimethylphosphoryl-2-pyridinyl)amino]pyrimidine-5-carbonitrile.

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

The canonical SMILES for 2-[(7,7-difluoro-2-methyl-3,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-yl)amino]-4-[(6-dimethylphosphoryl-2-pyridinyl)amino]pyrimidine-5-carbonitrile is CN1Cc2cc(Nc3ncc(C#N)c(Nc4cccc(P(C)(C)=O)n4)n3)cc3c2C(CCC3(F)F)C1.

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

The InChIKey is JUCWJSXYCJHGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N7OP/c1-34-13-15-7-8-25(26,27)19-10-18(9-16(14-34)22(15)19)30-24-29-12-17(11-28)23(33-24)32-20-5-4-6-21(31-20)36(2,3)35/h4-6,9-10,12,15H,7-8,13-14H2,1-3H3,(H2,29,30,31,32,33).

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

2-[(7,7-difluoro-2-methyl-3,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-yl)amino]-4-[(6-dimethylphosphoryl-2-pyridinyl)amino]pyrimidine-5-carbonitrile has a molecular weight of 509.50 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7,7-difluoro-2-methyl-3,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-yl)amino]-4-[(6-dimethylphosphoryl-2-pyridinyl)amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 171606080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).