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

C₂₆H₂₉N₆OP — CID 171605777

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

4-(3-dimethylphosphorylanilino)-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile (PubChem CID 171605777) has the molecular formula C₂₆H₂₉N₆OP and a molecular weight of 472.53 g/mol. Its IUPAC name is 4-(3-dimethylphosphorylanilino)-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-(3-dimethylphosphorylanilino)-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile
• PubChem CID: 171605777
• Molecular Formula: C₂₆H₂₉N₆OP
• Molecular Weight: 472.53 g/mol
• Exact Mass: 472.21
• IUPAC Name: 4-(3-dimethylphosphorylanilino)-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile
• SMILES: CN1Cc2cc(Nc3ncc(C#N)c(Nc4cccc(P(C)(C)=O)c4)n3)cc3c2C(CCC3)C1
• InChI: InChI=1S/C26H29N6OP/c1-32-15-18-7-4-6-17-10-22(11-19(16-32)24(17)18)30-26-28-14-20(13-27)25(31-26)29-21-8-5-9-23(12-21)34(2,3)33/h5,8-12,14,18H,4,6-7,15-16H2,1-3H3,(H2,28,29,30,31)
• InChIKey: LPUGPBHHQSRKDM-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 93.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.53
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-(3-dimethylphosphorylanilino)-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile (CID 171605777) is 4-(3-dimethylphosphorylanilino)-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-(3-dimethylphosphorylanilino)-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-(3-dimethylphosphorylanilino)-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile is CN1Cc2cc(Nc3ncc(C#N)c(Nc4cccc(P(C)(C)=O)c4)n3)cc3c2C(CCC3)C1.

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

The InChIKey is LPUGPBHHQSRKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N6OP/c1-32-15-18-7-4-6-17-10-22(11-19(16-32)24(17)18)30-26-28-14-20(13-27)25(31-26)29-21-8-5-9-23(12-21)34(2,3)33/h5,8-12,14,18H,4,6-7,15-16H2,1-3H3,(H2,28,29,30,31).

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

4-(3-dimethylphosphorylanilino)-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile has a molecular weight of 472.53 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-dimethylphosphorylanilino)-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 171605777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171605777 — identifiers, structure, computed properties (public domain)

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