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

C31H42N9O3P — CID 118300638

About 4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-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-(4-dimethylphosphoryl-2-methoxyphenyl)-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 118300638) has the molecular formula C31H42N9O3P and a molecular weight of 619.71 g/mol. Its IUPAC name is 4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-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-(4-dimethylphosphoryl-2-methoxyphenyl)-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: 118300638
• Molecular Formula: C31H42N9O3P
• Molecular Weight: 619.71 g/mol
• Exact Mass: 619.31
• IUPAC Name: 4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-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(Nc2ccc(P(C)(C)=O)cc2OC)c2cc[nH]c2n1
• InChI: InChI=1S/C31H42N9O3P/c1-37-12-16-39(17-13-37)40-18-14-38(15-19-40)22-6-8-26(27(20-22)42-2)34-31-35-29-24(10-11-32-29)30(36-31)33-25-9-7-23(44(4,5)41)21-28(25)43-3/h6-11,20-21H,12-19H2,1-5H3,(H3,32,33,34,35,36)
• InChIKey: VODDFQLUKHQBTP-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 114.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.71
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-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-(4-dimethylphosphoryl-2-methoxyphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 118300638) is 4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-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-(4-dimethylphosphoryl-2-methoxyphenyl)-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-(4-dimethylphosphoryl-2-methoxyphenyl)-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(Nc2ccc(P(C)(C)=O)cc2OC)c2cc[nH]c2n1.

What is the InChIKey of 4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-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 VODDFQLUKHQBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N9O3P/c1-37-12-16-39(17-13-37)40-18-14-38(15-19-40)22-6-8-26(27(20-22)42-2)34-31-35-29-24(10-11-32-29)30(36-31)33-25-9-7-23(44(4,5)41)21-28(25)43-3/h6-11,20-21H,12-19H2,1-5H3,(H3,32,33,34,35,36).

What are the key properties of 4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-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-(4-dimethylphosphoryl-2-methoxyphenyl)-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 619.71 g/mol, XLogP of 3.99, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(4-dimethylphosphoryl-2-methoxyphenyl)-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 118300638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).