2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(quinoxalin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one

C24H25N7O — CID 71583292

About 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(quinoxalin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one

2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(quinoxalin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 71583292) has the molecular formula C24H25N7O and a molecular weight of 427.51 g/mol. Its IUPAC name is 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(quinoxalin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(quinoxalin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one
• PubChem CID: 71583292
• Molecular Formula: C24H25N7O
• Molecular Weight: 427.51 g/mol
• Exact Mass: 427.21
• IUPAC Name: 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(quinoxalin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one
• SMILES: CC#CCn1c(N2CCC[C@@H](N)C2)nc2ccn(Cc3cnc4ccccc4n3)c2c1=O
• InChI: InChI=1S/C24H25N7O/c1-2-3-12-31-23(32)22-21(28-24(31)30-11-6-7-17(25)15-30)10-13-29(22)16-18-14-26-19-8-4-5-9-20(19)27-18/h4-5,8-10,13-14,17H,6-7,11-12,15-16,25H2,1H3/t17-/m1/s1
• InChIKey: BCAXRNPJOMIUFG-QGZVFWFLSA-N
• XLogP: 2.14
• TPSA: 94.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.51
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(quinoxalin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one?

The IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(quinoxalin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one (CID 71583292) is 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(quinoxalin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one.

What is the SMILES notation for 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(quinoxalin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one?

The canonical SMILES for 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(quinoxalin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one is CC#CCn1c(N2CCC[C@@H](N)C2)nc2ccn(Cc3cnc4ccccc4n3)c2c1=O.

What is the InChIKey of 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(quinoxalin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one?

The InChIKey is BCAXRNPJOMIUFG-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H25N7O/c1-2-3-12-31-23(32)22-21(28-24(31)30-11-6-7-17(25)15-30)10-13-29(22)16-18-14-26-19-8-4-5-9-20(19)27-18/h4-5,8-10,13-14,17H,6-7,11-12,15-16,25H2,1H3/t17-/m1/s1.

What are the key properties of 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(quinoxalin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one?

2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(quinoxalin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 427.51 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(quinoxalin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 71583292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).