4-N-(2-dimethylphosphorylphenyl)-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine

C23H29N8OP — CID 140936141

About 4-N-(2-dimethylphosphorylphenyl)-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine

4-N-(2-dimethylphosphorylphenyl)-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine (PubChem CID 140936141) has the molecular formula C23H29N8OP and a molecular weight of 464.51 g/mol. Its IUPAC name is 4-N-(2-dimethylphosphorylphenyl)-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(2-dimethylphosphorylphenyl)-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine
• PubChem CID: 140936141
• Molecular Formula: C23H29N8OP
• Molecular Weight: 464.51 g/mol
• Exact Mass: 464.22
• IUPAC Name: 4-N-(2-dimethylphosphorylphenyl)-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine
• SMILES: CN1CCC(n2cc(Nc3nc(Nc4ccccc4P(C)(C)=O)c4[nH]ccc4n3)cn2)CC1
• InChI: InChI=1S/C23H29N8OP/c1-30-12-9-17(10-13-30)31-15-16(14-25-31)26-23-28-19-8-11-24-21(19)22(29-23)27-18-6-4-5-7-20(18)33(2,3)32/h4-8,11,14-15,17,24H,9-10,12-13H2,1-3H3,(H2,26,27,28,29)
• InChIKey: OQAAGRJLXUFBCL-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 103.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.51
LogP ≤ 5	4.16
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-(2-dimethylphosphorylphenyl)-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-(2-dimethylphosphorylphenyl)-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine (CID 140936141) is 4-N-(2-dimethylphosphorylphenyl)-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(2-dimethylphosphorylphenyl)-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(2-dimethylphosphorylphenyl)-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine is CN1CCC(n2cc(Nc3nc(Nc4ccccc4P(C)(C)=O)c4[nH]ccc4n3)cn2)CC1.

What is the InChIKey of 4-N-(2-dimethylphosphorylphenyl)-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine?

The InChIKey is OQAAGRJLXUFBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N8OP/c1-30-12-9-17(10-13-30)31-15-16(14-25-31)26-23-28-19-8-11-24-21(19)22(29-23)27-18-6-4-5-7-20(18)33(2,3)32/h4-8,11,14-15,17,24H,9-10,12-13H2,1-3H3,(H2,26,27,28,29).

What are the key properties of 4-N-(2-dimethylphosphorylphenyl)-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine?

4-N-(2-dimethylphosphorylphenyl)-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 464.51 g/mol, XLogP of 4.16, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(2-dimethylphosphorylphenyl)-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 140936141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).