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

C23H31N8OP — CID 151776915

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

4-N-(2-dimethylphosphorylphenyl)-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-diamine (PubChem CID 151776915) has the molecular formula C23H31N8OP and a molecular weight of 466.53 g/mol. Its IUPAC name is 4-N-(2-dimethylphosphorylphenyl)-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(2-dimethylphosphorylphenyl)-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-diamine
• PubChem CID: 151776915
• Molecular Formula: C23H31N8OP
• Molecular Weight: 466.53 g/mol
• Exact Mass: 466.24
• IUPAC Name: 4-N-(2-dimethylphosphorylphenyl)-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-diamine
• SMILES: CN1CCC(n2cc(C3(N)N=C(Nc4ccccc4P(C)(C)=O)c4[nH]ccc4N3)cn2)CC1
• InChI: InChI=1S/C23H31N8OP/c1-30-12-9-17(10-13-30)31-15-16(14-26-31)23(24)28-19-8-11-25-21(19)22(29-23)27-18-6-4-5-7-20(18)33(2,3)32/h4-8,11,14-15,17,25,28H,9-10,12-13,24H2,1-3H3,(H,27,29)
• InChIKey: RTTUIFKOXLGSAL-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 116.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.53
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	4
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-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-(2-dimethylphosphorylphenyl)-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-diamine (CID 151776915) is 4-N-(2-dimethylphosphorylphenyl)-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-diamine.

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

The canonical SMILES for 4-N-(2-dimethylphosphorylphenyl)-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-diamine is CN1CCC(n2cc(C3(N)N=C(Nc4ccccc4P(C)(C)=O)c4[nH]ccc4N3)cn2)CC1.

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

The InChIKey is RTTUIFKOXLGSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N8OP/c1-30-12-9-17(10-13-30)31-15-16(14-26-31)23(24)28-19-8-11-25-21(19)22(29-23)27-18-6-4-5-7-20(18)33(2,3)32/h4-8,11,14-15,17,25,28H,9-10,12-13,24H2,1-3H3,(H,27,29).

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

4-N-(2-dimethylphosphorylphenyl)-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 466.53 g/mol, XLogP of 2.78, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(2-dimethylphosphorylphenyl)-2-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 151776915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).