4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C30H40N9O2P — CID 56966975

About 4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 56966975) has the molecular formula C30H40N9O2P and a molecular weight of 589.69 g/mol. Its IUPAC name is 4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 56966975
• Molecular Formula: C30H40N9O2P
• Molecular Weight: 589.69 g/mol
• Exact Mass: 589.30
• IUPAC Name: 4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• SMILES: COc1cc(N2CCN(N3CCN(C)CC3)CC2)ccc1Nc1nc(Nc2ccccc2P(C)(C)=O)c2cc[nH]c2n1
• InChI: InChI=1S/C30H40N9O2P/c1-36-13-17-38(18-14-36)39-19-15-37(16-20-39)22-9-10-24(26(21-22)41-2)33-30-34-28-23(11-12-31-28)29(35-30)32-25-7-5-6-8-27(25)42(3,4)40/h5-12,21H,13-20H2,1-4H3,(H3,31,32,33,34,35)
• InChIKey: BTTPMSOAHWYHHA-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 104.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.69
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 56966975) is 4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is COc1cc(N2CCN(N3CCN(C)CC3)CC2)ccc1Nc1nc(Nc2ccccc2P(C)(C)=O)c2cc[nH]c2n1.

What is the InChIKey of 4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The InChIKey is BTTPMSOAHWYHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N9O2P/c1-36-13-17-38(18-14-36)39-19-15-37(16-20-39)22-9-10-24(26(21-22)41-2)33-30-34-28-23(11-12-31-28)29(35-30)32-25-7-5-6-8-27(25)42(3,4)40/h5-12,21H,13-20H2,1-4H3,(H3,31,32,33,34,35).

What are the key properties of 4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 589.69 g/mol, XLogP of 3.99, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 56966975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).