6-[2-(3-aminopiperidin-1-yl)ethyl]-3-[4-[(3-aminopropylamino)methyl]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one

C23H35N7O — CID 123536245

About 6-[2-(3-aminopiperidin-1-yl)ethyl]-3-[4-[(3-aminopropylamino)methyl]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one

6-[2-(3-aminopiperidin-1-yl)ethyl]-3-[4-[(3-aminopropylamino)methyl]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 123536245) has the molecular formula C23H35N7O and a molecular weight of 425.58 g/mol. Its IUPAC name is 6-[2-(3-aminopiperidin-1-yl)ethyl]-3-[4-[(3-aminopropylamino)methyl]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-[2-(3-aminopiperidin-1-yl)ethyl]-3-[4-[(3-aminopropylamino)methyl]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one
• PubChem CID: 123536245
• Molecular Formula: C23H35N7O
• Molecular Weight: 425.58 g/mol
• Exact Mass: 425.29
• IUPAC Name: 6-[2-(3-aminopiperidin-1-yl)ethyl]-3-[4-[(3-aminopropylamino)methyl]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one
• SMILES: NCCCNCc1ccc(N2C=C3C=C(CCN4CCCC(N)C4)NC3NC2=O)cc1
• InChI: InChI=1S/C23H35N7O/c24-9-2-10-26-14-17-4-6-21(7-5-17)30-15-18-13-20(27-22(18)28-23(30)31)8-12-29-11-1-3-19(25)16-29/h4-7,13,15,19,22,26-27H,1-3,8-12,14,16,24-25H2,(H,28,31)
• InChIKey: PXGAKUOWDCACKF-UHFFFAOYSA-N
• XLogP: 1.16
• TPSA: 111.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.58
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[2-(3-aminopiperidin-1-yl)ethyl]-3-[4-[(3-aminopropylamino)methyl]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one (CID 123536245) is 6-[2-(3-aminopiperidin-1-yl)ethyl]-3-[4-[(3-aminopropylamino)methyl]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one.

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

The canonical SMILES for 6-[2-(3-aminopiperidin-1-yl)ethyl]-3-[4-[(3-aminopropylamino)methyl]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one is NCCCNCc1ccc(N2C=C3C=C(CCN4CCCC(N)C4)NC3NC2=O)cc1.

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

The InChIKey is PXGAKUOWDCACKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N7O/c24-9-2-10-26-14-17-4-6-21(7-5-17)30-15-18-13-20(27-22(18)28-23(30)31)8-12-29-11-1-3-19(25)16-29/h4-7,13,15,19,22,26-27H,1-3,8-12,14,16,24-25H2,(H,28,31).

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

6-[2-(3-aminopiperidin-1-yl)ethyl]-3-[4-[(3-aminopropylamino)methyl]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 425.58 g/mol, XLogP of 1.16, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(3-aminopiperidin-1-yl)ethyl]-3-[4-[(3-aminopropylamino)methyl]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 123536245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).