4-[6-(1-carbamimidoylpiperidin-3-yl)-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N-[3-(diaminomethylideneamino)propyl]benzamide

C23H30N10O2 — CID 66581916

About 4-[6-(1-carbamimidoylpiperidin-3-yl)-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N-[3-(diaminomethylideneamino)propyl]benzamide

4-[6-(1-carbamimidoylpiperidin-3-yl)-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N-[3-(diaminomethylideneamino)propyl]benzamide (PubChem CID 66581916) has the molecular formula C23H30N10O2 and a molecular weight of 478.56 g/mol. Its IUPAC name is 4-[6-(1-carbamimidoylpiperidin-3-yl)-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N-[3-(diaminomethylideneamino)propyl]benzamide.

Molecular Properties

• Compound Name: 4-[6-(1-carbamimidoylpiperidin-3-yl)-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N-[3-(diaminomethylideneamino)propyl]benzamide
• PubChem CID: 66581916
• Molecular Formula: C23H30N10O2
• Molecular Weight: 478.56 g/mol
• Exact Mass: 478.26
• IUPAC Name: 4-[6-(1-carbamimidoylpiperidin-3-yl)-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N-[3-(diaminomethylideneamino)propyl]benzamide
• SMILES: [H]/N=C(\N)N1CCCC(c2cc3cn(-c4ccc(C(=O)NCCCN=C(N)N)cc4)c(=O)nc3[nH]2)C1
• InChI: InChI=1S/C23H30N10O2/c24-21(25)29-9-2-8-28-20(34)14-4-6-17(7-5-14)33-13-16-11-18(30-19(16)31-23(33)35)15-3-1-10-32(12-15)22(26)27/h4-7,11,13,15H,1-3,8-10,12H2,(H3,26,27)(H,28,34)(H4,24,25,29)(H,30,31,35)
• InChIKey: XNABWRDHBRTRAY-UHFFFAOYSA-N
• XLogP: 0.18
• TPSA: 197.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.56
LogP ≤ 5	0.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-(1-carbamimidoylpiperidin-3-yl)-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N-[3-(diaminomethylideneamino)propyl]benzamide?

The IUPAC name of 4-[6-(1-carbamimidoylpiperidin-3-yl)-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N-[3-(diaminomethylideneamino)propyl]benzamide (CID 66581916) is 4-[6-(1-carbamimidoylpiperidin-3-yl)-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N-[3-(diaminomethylideneamino)propyl]benzamide.

What is the SMILES notation for 4-[6-(1-carbamimidoylpiperidin-3-yl)-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N-[3-(diaminomethylideneamino)propyl]benzamide?

The canonical SMILES for 4-[6-(1-carbamimidoylpiperidin-3-yl)-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N-[3-(diaminomethylideneamino)propyl]benzamide is [H]/N=C(\N)N1CCCC(c2cc3cn(-c4ccc(C(=O)NCCCN=C(N)N)cc4)c(=O)nc3[nH]2)C1.

What is the InChIKey of 4-[6-(1-carbamimidoylpiperidin-3-yl)-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N-[3-(diaminomethylideneamino)propyl]benzamide?

The InChIKey is XNABWRDHBRTRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N10O2/c24-21(25)29-9-2-8-28-20(34)14-4-6-17(7-5-14)33-13-16-11-18(30-19(16)31-23(33)35)15-3-1-10-32(12-15)22(26)27/h4-7,11,13,15H,1-3,8-10,12H2,(H3,26,27)(H,28,34)(H4,24,25,29)(H,30,31,35).

What are the key properties of 4-[6-(1-carbamimidoylpiperidin-3-yl)-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N-[3-(diaminomethylideneamino)propyl]benzamide?

4-[6-(1-carbamimidoylpiperidin-3-yl)-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N-[3-(diaminomethylideneamino)propyl]benzamide has a molecular weight of 478.56 g/mol, XLogP of 0.18, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(1-carbamimidoylpiperidin-3-yl)-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N-[3-(diaminomethylideneamino)propyl]benzamide is sourced from PubChem (CID 66581916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).