N-(1-cyclobutylethenyl)-5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine

C28H25N9 — CID 145251832

About N-(1-cyclobutylethenyl)-5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine

N-(1-cyclobutylethenyl)-5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine (PubChem CID 145251832) has the molecular formula C28H25N9 and a molecular weight of 487.57 g/mol. Its IUPAC name is N-(1-cyclobutylethenyl)-5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: N-(1-cyclobutylethenyl)-5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine
• PubChem CID: 145251832
• Molecular Formula: C28H25N9
• Molecular Weight: 487.57 g/mol
• Exact Mass: 487.22
• IUPAC Name: N-(1-cyclobutylethenyl)-5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine
• SMILES: C=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-n6cnc(C)c6)ccnc5[nH]4)c3n2)c1)C1CCC1
• InChI: InChI=1S/C28H25N9/c1-16-14-37(15-31-16)25-8-9-30-28-21(25)11-24(34-28)27-26-23(35-36-27)7-6-22(33-26)19-10-20(13-29-12-19)32-17(2)18-4-3-5-18/h6-15,18,32H,2-5H2,1H3,(H,30,34)(H,35,36)
• InChIKey: NQQLFQQRZLRCAE-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 112.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.57
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(1-cyclobutylethenyl)-5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine (CID 145251832) is N-(1-cyclobutylethenyl)-5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine.

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

The canonical SMILES for N-(1-cyclobutylethenyl)-5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine is C=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-n6cnc(C)c6)ccnc5[nH]4)c3n2)c1)C1CCC1.

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

The InChIKey is NQQLFQQRZLRCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N9/c1-16-14-37(15-31-16)25-8-9-30-28-21(25)11-24(34-28)27-26-23(35-36-27)7-6-22(33-26)19-10-20(13-29-12-19)32-17(2)18-4-3-5-18/h6-15,18,32H,2-5H2,1H3,(H,30,34)(H,35,36).

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

N-(1-cyclobutylethenyl)-5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine has a molecular weight of 487.57 g/mol, XLogP of 5.78, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyclobutylethenyl)-5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine is sourced from PubChem (CID 145251832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).