N-(3,3-dimethylbut-1-en-2-yl)-5-[6-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine

C29H32FN9 — CID 145034383

About N-(3,3-dimethylbut-1-en-2-yl)-5-[6-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine

N-(3,3-dimethylbut-1-en-2-yl)-5-[6-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine (PubChem CID 145034383) has the molecular formula C29H32FN9 and a molecular weight of 525.64 g/mol. Its IUPAC name is N-(3,3-dimethylbut-1-en-2-yl)-5-[6-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: N-(3,3-dimethylbut-1-en-2-yl)-5-[6-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine
• PubChem CID: 145034383
• Molecular Formula: C29H32FN9
• Molecular Weight: 525.64 g/mol
• Exact Mass: 525.28
• IUPAC Name: N-(3,3-dimethylbut-1-en-2-yl)-5-[6-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine
• SMILES: C=C(Nc1cncc(-c2cc3c(-c4nc5c(N6CCN(C)CC6)nccc5[nH]4)n[nH]c3cc2F)c1)C(C)(C)C
• InChI: InChI=1S/C29H32FN9/c1-17(29(2,3)4)33-19-12-18(15-31-16-19)20-13-21-24(14-22(20)30)36-37-25(21)27-34-23-6-7-32-28(26(23)35-27)39-10-8-38(5)9-11-39/h6-7,12-16,33H,1,8-11H2,2-5H3,(H,34,35)(H,36,37)
• InChIKey: RTZYOTLBIQOGSK-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 101.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.64
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbut-1-en-2-yl)-5-[6-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine?

The IUPAC name of N-(3,3-dimethylbut-1-en-2-yl)-5-[6-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine (CID 145034383) is N-(3,3-dimethylbut-1-en-2-yl)-5-[6-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine.

What is the SMILES notation for N-(3,3-dimethylbut-1-en-2-yl)-5-[6-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine?

The canonical SMILES for N-(3,3-dimethylbut-1-en-2-yl)-5-[6-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine is C=C(Nc1cncc(-c2cc3c(-c4nc5c(N6CCN(C)CC6)nccc5[nH]4)n[nH]c3cc2F)c1)C(C)(C)C.

What is the InChIKey of N-(3,3-dimethylbut-1-en-2-yl)-5-[6-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine?

The InChIKey is RTZYOTLBIQOGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN9/c1-17(29(2,3)4)33-19-12-18(15-31-16-19)20-13-21-24(14-22(20)30)36-37-25(21)27-34-23-6-7-32-28(26(23)35-27)39-10-8-38(5)9-11-39/h6-7,12-16,33H,1,8-11H2,2-5H3,(H,34,35)(H,36,37).

What are the key properties of N-(3,3-dimethylbut-1-en-2-yl)-5-[6-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine?

N-(3,3-dimethylbut-1-en-2-yl)-5-[6-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine has a molecular weight of 525.64 g/mol, XLogP of 5.43, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,3-dimethylbut-1-en-2-yl)-5-[6-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine is sourced from PubChem (CID 145034383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).