N-(3-methylbut-1-en-2-yl)-5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine

C28H26N8 — CID 145252394

About N-(3-methylbut-1-en-2-yl)-5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine

N-(3-methylbut-1-en-2-yl)-5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine (PubChem CID 145252394) has the molecular formula C28H26N8 and a molecular weight of 474.57 g/mol. Its IUPAC name is N-(3-methylbut-1-en-2-yl)-5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: N-(3-methylbut-1-en-2-yl)-5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine
• PubChem CID: 145252394
• Molecular Formula: C28H26N8
• Molecular Weight: 474.57 g/mol
• Exact Mass: 474.23
• IUPAC Name: N-(3-methylbut-1-en-2-yl)-5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine
• SMILES: C=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-n6cnc(C)c6)nccc5[nH]4)c3c2)c1)C(C)C
• InChI: InChI=1S/C28H26N8/c1-16(2)18(4)32-21-9-20(12-29-13-21)19-5-6-25-22(10-19)27(35-34-25)26-11-23-24(33-26)7-8-30-28(23)36-14-17(3)31-15-36/h5-16,32-33H,4H2,1-3H3,(H,34,35)
• InChIKey: CZZFAYMJPVGQKS-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 100.10 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	474.57
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbut-1-en-2-yl)-5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine?

The IUPAC name of N-(3-methylbut-1-en-2-yl)-5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine (CID 145252394) is N-(3-methylbut-1-en-2-yl)-5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine.

What is the SMILES notation for N-(3-methylbut-1-en-2-yl)-5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine?

The canonical SMILES for N-(3-methylbut-1-en-2-yl)-5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine is C=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-n6cnc(C)c6)nccc5[nH]4)c3c2)c1)C(C)C.

What is the InChIKey of N-(3-methylbut-1-en-2-yl)-5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine?

The InChIKey is CZZFAYMJPVGQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N8/c1-16(2)18(4)32-21-9-20(12-29-13-21)19-5-6-25-22(10-19)27(35-34-25)26-11-23-24(33-26)7-8-30-28(23)36-14-17(3)31-15-36/h5-16,32-33H,4H2,1-3H3,(H,34,35).

What are the key properties of N-(3-methylbut-1-en-2-yl)-5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine?

N-(3-methylbut-1-en-2-yl)-5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine has a molecular weight of 474.57 g/mol, XLogP of 6.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methylbut-1-en-2-yl)-5-[3-[4-(4-methylimidazol-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine is sourced from PubChem (CID 145252394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).