(4-methylpiperazin-1-yl)-[1-[4-[[7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-yl]methanone;(4-methylpiperazin-1-yl)-[1-[4-[[7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]methanone

C60H70N14O6S2 — CID 87394797

About (4-methylpiperazin-1-yl)-[1-[4-[[7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-yl]methanone;(4-methylpiperazin-1-yl)-[1-[4-[[7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]methanone

(4-methylpiperazin-1-yl)-[1-[4-[[7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-yl]methanone;(4-methylpiperazin-1-yl)-[1-[4-[[7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]methanone (PubChem CID 87394797) has the molecular formula C60H70N14O6S2 and a molecular weight of 1147.45 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[1-[4-[[7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-yl]methanone;(4-methylpiperazin-1-yl)-[1-[4-[[7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]methanone.

Molecular Properties

• Compound Name: (4-methylpiperazin-1-yl)-[1-[4-[[7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-yl]methanone;(4-methylpiperazin-1-yl)-[1-[4-[[7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]methanone
• PubChem CID: 87394797
• Molecular Formula: C60H70N14O6S2
• Molecular Weight: 1147.45 g/mol
• Exact Mass: 1146.50
• IUPAC Name: (4-methylpiperazin-1-yl)-[1-[4-[[7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-yl]methanone;(4-methylpiperazin-1-yl)-[1-[4-[[7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]methanone
• SMILES: CN1CCN(C(=O)C2CCCN(c3ccc(Nc4ncc5ccc(-c6ccc(S(C)(=O)=O)cc6)n5n4)cc3)C2)CC1.CN1CCN(C(=O)C2CCN(c3ccc(Nc4ncc5ccc(-c6ccc(S(C)(=O)=O)cc6)n5n4)cc3)CC2)CC1
• InChI: InChI=1S/2C30H35N7O3S/c1-34-17-19-36(20-18-34)29(38)23-13-15-35(16-14-23)25-7-5-24(6-8-25)32-30-31-21-26-9-12-28(37(26)33-30)22-3-10-27(11-4-22)41(2,39)40;1-34-16-18-35(19-17-34)29(38)23-4-3-15-36(21-23)25-9-7-24(8-10-25)32-30-31-20-26-11-14-28(37(26)33-30)22-5-12-27(13-6-22)41(2,39)40/h3-12,21,23H,13-20H2,1-2H3,(H,32,33);5-14,20,23H,3-4,15-19,21H2,1-2H3,(H,32,33)
• InChIKey: WAYNQWVMEWPQJA-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 206.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1147.45
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[1-[4-[[7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-yl]methanone;(4-methylpiperazin-1-yl)-[1-[4-[[7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]methanone?

The IUPAC name of (4-methylpiperazin-1-yl)-[1-[4-[[7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-yl]methanone;(4-methylpiperazin-1-yl)-[1-[4-[[7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]methanone (CID 87394797) is (4-methylpiperazin-1-yl)-[1-[4-[[7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-yl]methanone;(4-methylpiperazin-1-yl)-[1-[4-[[7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]methanone.

What is the SMILES notation for (4-methylpiperazin-1-yl)-[1-[4-[[7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-yl]methanone;(4-methylpiperazin-1-yl)-[1-[4-[[7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]methanone?

The canonical SMILES for (4-methylpiperazin-1-yl)-[1-[4-[[7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-yl]methanone;(4-methylpiperazin-1-yl)-[1-[4-[[7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]methanone is CN1CCN(C(=O)C2CCCN(c3ccc(Nc4ncc5ccc(-c6ccc(S(C)(=O)=O)cc6)n5n4)cc3)C2)CC1.CN1CCN(C(=O)C2CCN(c3ccc(Nc4ncc5ccc(-c6ccc(S(C)(=O)=O)cc6)n5n4)cc3)CC2)CC1.

What is the InChIKey of (4-methylpiperazin-1-yl)-[1-[4-[[7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-yl]methanone;(4-methylpiperazin-1-yl)-[1-[4-[[7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]methanone?

The InChIKey is WAYNQWVMEWPQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H35N7O3S/c1-34-17-19-36(20-18-34)29(38)23-13-15-35(16-14-23)25-7-5-24(6-8-25)32-30-31-21-26-9-12-28(37(26)33-30)22-3-10-27(11-4-22)41(2,39)40;1-34-16-18-35(19-17-34)29(38)23-4-3-15-36(21-23)25-9-7-24(8-10-25)32-30-31-20-26-11-14-28(37(26)33-30)22-5-12-27(13-6-22)41(2,39)40/h3-12,21,23H,13-20H2,1-2H3,(H,32,33);5-14,20,23H,3-4,15-19,21H2,1-2H3,(H,32,33).

What are the key properties of (4-methylpiperazin-1-yl)-[1-[4-[[7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-yl]methanone;(4-methylpiperazin-1-yl)-[1-[4-[[7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]methanone?

(4-methylpiperazin-1-yl)-[1-[4-[[7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-yl]methanone;(4-methylpiperazin-1-yl)-[1-[4-[[7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]methanone has a molecular weight of 1147.45 g/mol, XLogP of 7.07, 12 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methylpiperazin-1-yl)-[1-[4-[[7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-yl]methanone;(4-methylpiperazin-1-yl)-[1-[4-[[7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-4-yl]methanone is sourced from PubChem (CID 87394797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).