3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[3-[(2-oxo-2-piperazin-1-ylethyl)amino]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one

C28H36N8O2 — CID 123497438

About 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[3-[(2-oxo-2-piperazin-1-ylethyl)amino]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one

3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[3-[(2-oxo-2-piperazin-1-ylethyl)amino]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 123497438) has the molecular formula C28H36N8O2 and a molecular weight of 516.65 g/mol. Its IUPAC name is 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[3-[(2-oxo-2-piperazin-1-ylethyl)amino]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[3-[(2-oxo-2-piperazin-1-ylethyl)amino]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one
• PubChem CID: 123497438
• Molecular Formula: C28H36N8O2
• Molecular Weight: 516.65 g/mol
• Exact Mass: 516.30
• IUPAC Name: 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[3-[(2-oxo-2-piperazin-1-ylethyl)amino]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one
• SMILES: NCCCNCc1ccc(N2C=C3C=C(c4cccc(NCC(=O)N5CCNCC5)c4)NC3NC2=O)cc1
• InChI: InChI=1S/C28H36N8O2/c29-9-2-10-31-17-20-5-7-24(8-6-20)36-19-22-16-25(33-27(22)34-28(36)38)21-3-1-4-23(15-21)32-18-26(37)35-13-11-30-12-14-35/h1,3-8,15-16,19,27,30-33H,2,9-14,17-18,29H2,(H,34,38)
• InChIKey: HJJPRSJDVXAPBN-UHFFFAOYSA-N
• XLogP: 1.35
• TPSA: 126.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.65
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[3-[(2-oxo-2-piperazin-1-ylethyl)amino]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one?

The IUPAC name of 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[3-[(2-oxo-2-piperazin-1-ylethyl)amino]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one (CID 123497438) is 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[3-[(2-oxo-2-piperazin-1-ylethyl)amino]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[3-[(2-oxo-2-piperazin-1-ylethyl)amino]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one?

The canonical SMILES for 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[3-[(2-oxo-2-piperazin-1-ylethyl)amino]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one is NCCCNCc1ccc(N2C=C3C=C(c4cccc(NCC(=O)N5CCNCC5)c4)NC3NC2=O)cc1.

What is the InChIKey of 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[3-[(2-oxo-2-piperazin-1-ylethyl)amino]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one?

The InChIKey is HJJPRSJDVXAPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O2/c29-9-2-10-31-17-20-5-7-24(8-6-20)36-19-22-16-25(33-27(22)34-28(36)38)21-3-1-4-23(15-21)32-18-26(37)35-13-11-30-12-14-35/h1,3-8,15-16,19,27,30-33H,2,9-14,17-18,29H2,(H,34,38).

What are the key properties of 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[3-[(2-oxo-2-piperazin-1-ylethyl)amino]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one?

3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[3-[(2-oxo-2-piperazin-1-ylethyl)amino]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 516.65 g/mol, XLogP of 1.35, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[3-[(2-oxo-2-piperazin-1-ylethyl)amino]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 123497438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).