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

C29H32N8 — CID 137088052

About N-(3-methylbut-1-en-2-yl)-5-[3-[4-(4-methylpiperazin-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-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine (PubChem CID 137088052) has the molecular formula C29H32N8 and a molecular weight of 492.63 g/mol. Its IUPAC name is N-(3-methylbut-1-en-2-yl)-5-[3-[4-(4-methylpiperazin-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-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine
• PubChem CID: 137088052
• Molecular Formula: C29H32N8
• Molecular Weight: 492.63 g/mol
• Exact Mass: 492.27
• IUPAC Name: N-(3-methylbut-1-en-2-yl)-5-[3-[4-(4-methylpiperazin-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(N6CCN(C)CC6)nccc5[nH]4)c3c2)c1)C(C)C
• InChI: InChI=1S/C29H32N8/c1-18(2)19(3)32-22-13-21(16-30-17-22)20-5-6-26-23(14-20)28(35-34-26)27-15-24-25(33-27)7-8-31-29(24)37-11-9-36(4)10-12-37/h5-8,13-18,32-33H,3,9-12H2,1-2,4H3,(H,34,35)
• InChIKey: PONPEZJLINYUSD-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 88.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.63
LogP ≤ 5	5.50
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-methylpiperazin-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-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine (CID 137088052) is N-(3-methylbut-1-en-2-yl)-5-[3-[4-(4-methylpiperazin-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-methylpiperazin-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-methylpiperazin-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(N6CCN(C)CC6)nccc5[nH]4)c3c2)c1)C(C)C.

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

The InChIKey is PONPEZJLINYUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8/c1-18(2)19(3)32-22-13-21(16-30-17-22)20-5-6-26-23(14-20)28(35-34-26)27-15-24-25(33-27)7-8-31-29(24)37-11-9-36(4)10-12-37/h5-8,13-18,32-33H,3,9-12H2,1-2,4H3,(H,34,35).

What are the key properties of N-(3-methylbut-1-en-2-yl)-5-[3-[4-(4-methylpiperazin-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-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine has a molecular weight of 492.63 g/mol, XLogP of 5.50, 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-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine is sourced from PubChem (CID 137088052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).