N'-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanimidamide

C27H23N9 — CID 145251945

About N'-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanimidamide

N'-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanimidamide (PubChem CID 145251945) has the molecular formula C27H23N9 and a molecular weight of 473.54 g/mol. Its IUPAC name is N'-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanimidamide.

Molecular Properties

• Compound Name: N'-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanimidamide
• PubChem CID: 145251945
• Molecular Formula: C27H23N9
• Molecular Weight: 473.54 g/mol
• Exact Mass: 473.21
• IUPAC Name: N'-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanimidamide
• SMILES: CCC/C(N)=N\c1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cccnc6)ccnc5[nH]4)c3n2)c1
• InChI: InChI=1S/C27H23N9/c1-2-4-24(28)32-18-11-17(14-30-15-18)21-6-7-22-25(33-21)26(36-35-22)23-12-20-19(8-10-31-27(20)34-23)16-5-3-9-29-13-16/h3,5-15H,2,4H2,1H3,(H2,28,32)(H,31,34)(H,35,36)
• InChIKey: QIIIPDCFJCRSDI-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 134.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.54
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanimidamide?

The IUPAC name of N'-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanimidamide (CID 145251945) is N'-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanimidamide.

What is the SMILES notation for N'-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanimidamide?

The canonical SMILES for N'-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanimidamide is CCC/C(N)=N\c1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cccnc6)ccnc5[nH]4)c3n2)c1.

What is the InChIKey of N'-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanimidamide?

The InChIKey is QIIIPDCFJCRSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N9/c1-2-4-24(28)32-18-11-17(14-30-15-18)21-6-7-22-25(33-21)26(36-35-22)23-12-20-19(8-10-31-27(20)34-23)16-5-3-9-29-13-16/h3,5-15H,2,4H2,1H3,(H2,28,32)(H,31,34)(H,35,36).

What are the key properties of N'-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanimidamide?

N'-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanimidamide has a molecular weight of 473.54 g/mol, XLogP of 5.41, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[5-[3-(4-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanimidamide is sourced from PubChem (CID 145251945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).