4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C34H40N7O2P — CID 146622302

About 4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 146622302) has the molecular formula C34H40N7O2P and a molecular weight of 609.72 g/mol. Its IUPAC name is 4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 146622302
• Molecular Formula: C34H40N7O2P
• Molecular Weight: 609.72 g/mol
• Exact Mass: 609.30
• IUPAC Name: 4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• SMILES: COc1cc(N2CCC3(CC2)CN(C)C3)c(C)cc1Nc1nc(Nc2ccc3ccccc3c2P(C)(C)=O)c2cc[nH]c2n1
• InChI: InChI=1S/C34H40N7O2P/c1-22-18-27(29(43-3)19-28(22)41-16-13-34(14-17-41)20-40(2)21-34)37-33-38-31-25(12-15-35-31)32(39-33)36-26-11-10-23-8-6-7-9-24(23)30(26)44(4,5)42/h6-12,15,18-19H,13-14,16-17,20-21H2,1-5H3,(H3,35,36,37,38,39)
• InChIKey: XCPYFXKMGDBWTQ-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 98.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.72
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	3
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-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 146622302) is 4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is COc1cc(N2CCC3(CC2)CN(C)C3)c(C)cc1Nc1nc(Nc2ccc3ccccc3c2P(C)(C)=O)c2cc[nH]c2n1.

What is the InChIKey of 4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The InChIKey is XCPYFXKMGDBWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N7O2P/c1-22-18-27(29(43-3)19-28(22)41-16-13-34(14-17-41)20-40(2)21-34)37-33-38-31-25(12-15-35-31)32(39-33)36-26-11-10-23-8-6-7-9-24(23)30(26)44(4,5)42/h6-12,15,18-19H,13-14,16-17,20-21H2,1-5H3,(H3,35,36,37,38,39).

What are the key properties of 4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 609.72 g/mol, XLogP of 6.70, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 146622302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).