1-[4-[3-methoxy-4-[[7-(2-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol

C27H32N6O4S — CID 66711408

About 1-[4-[3-methoxy-4-[[7-(2-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol

1-[4-[3-methoxy-4-[[7-(2-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol (PubChem CID 66711408) has the molecular formula C27H32N6O4S and a molecular weight of 536.66 g/mol. Its IUPAC name is 1-[4-[3-methoxy-4-[[7-(2-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[3-methoxy-4-[[7-(2-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol
• PubChem CID: 66711408
• Molecular Formula: C27H32N6O4S
• Molecular Weight: 536.66 g/mol
• Exact Mass: 536.22
• IUPAC Name: 1-[4-[3-methoxy-4-[[7-(2-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol
• SMILES: COc1cc(N2CCN(CC(C)O)CC2)ccc1Nc1ncc2ccc(-c3ccccc3S(C)(=O)=O)n2n1
• InChI: InChI=1S/C27H32N6O4S/c1-19(34)18-31-12-14-32(15-13-31)20-8-10-23(25(16-20)37-2)29-27-28-17-21-9-11-24(33(21)30-27)22-6-4-5-7-26(22)38(3,35)36/h4-11,16-17,19,34H,12-15,18H2,1-3H3,(H,29,30)
• InChIKey: KPINLCUHFJANFZ-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 112.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.66
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-methoxy-4-[[7-(2-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol?

The IUPAC name of 1-[4-[3-methoxy-4-[[7-(2-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol (CID 66711408) is 1-[4-[3-methoxy-4-[[7-(2-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol.

What is the SMILES notation for 1-[4-[3-methoxy-4-[[7-(2-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol?

The canonical SMILES for 1-[4-[3-methoxy-4-[[7-(2-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol is COc1cc(N2CCN(CC(C)O)CC2)ccc1Nc1ncc2ccc(-c3ccccc3S(C)(=O)=O)n2n1.

What is the InChIKey of 1-[4-[3-methoxy-4-[[7-(2-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol?

The InChIKey is KPINLCUHFJANFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O4S/c1-19(34)18-31-12-14-32(15-13-31)20-8-10-23(25(16-20)37-2)29-27-28-17-21-9-11-24(33(21)30-27)22-6-4-5-7-26(22)38(3,35)36/h4-11,16-17,19,34H,12-15,18H2,1-3H3,(H,29,30).

What are the key properties of 1-[4-[3-methoxy-4-[[7-(2-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol?

1-[4-[3-methoxy-4-[[7-(2-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol has a molecular weight of 536.66 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-methoxy-4-[[7-(2-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 66711408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).