N-[2-[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide

C27H31N7O4S — CID 67434474

About N-[2-[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide

N-[2-[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide (PubChem CID 67434474) has the molecular formula C27H31N7O4S and a molecular weight of 549.66 g/mol. Its IUPAC name is N-[2-[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide
• PubChem CID: 67434474
• Molecular Formula: C27H31N7O4S
• Molecular Weight: 549.66 g/mol
• Exact Mass: 549.22
• IUPAC Name: N-[2-[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide
• SMILES: CCS(=O)(=O)Nc1ccccc1-c1ccc2cnc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3OC)nn12
• InChI: InChI=1S/C27H31N7O4S/c1-4-39(36,37)31-22-8-6-5-7-21(22)24-12-10-20-18-28-27(30-34(20)24)29-23-11-9-19(17-25(23)38-3)26(35)33-15-13-32(2)14-16-33/h5-12,17-18,31H,4,13-16H2,1-3H3,(H,29,30)
• InChIKey: IEKLZSFDFYDVCM-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 121.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.66
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide?

The IUPAC name of N-[2-[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide (CID 67434474) is N-[2-[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide.

What is the SMILES notation for N-[2-[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide?

The canonical SMILES for N-[2-[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccccc1-c1ccc2cnc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3OC)nn12.

What is the InChIKey of N-[2-[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide?

The InChIKey is IEKLZSFDFYDVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O4S/c1-4-39(36,37)31-22-8-6-5-7-21(22)24-12-10-20-18-28-27(30-34(20)24)29-23-11-9-19(17-25(23)38-3)26(35)33-15-13-32(2)14-16-33/h5-12,17-18,31H,4,13-16H2,1-3H3,(H,29,30).

What are the key properties of N-[2-[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide?

N-[2-[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide has a molecular weight of 549.66 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 67434474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).