N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[(7-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]prop-2-enamide

C32H34N8O2 — CID 130311770

About N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[(7-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]prop-2-enamide

N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[(7-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]prop-2-enamide (PubChem CID 130311770) has the molecular formula C32H34N8O2 and a molecular weight of 562.68 g/mol. Its IUPAC name is N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[(7-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[(7-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]prop-2-enamide
• PubChem CID: 130311770
• Molecular Formula: C32H34N8O2
• Molecular Weight: 562.68 g/mol
• Exact Mass: 562.28
• IUPAC Name: N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[(7-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc3ccc(-c4cnc5ccccc5c4)n3n2)c(OC)cc1N1CCC(N(C)C)CC1
• InChI: InChI=1S/C32H34N8O2/c1-5-31(41)35-26-17-27(30(42-4)18-29(26)39-14-12-23(13-15-39)38(2)3)36-32-34-20-24-10-11-28(40(24)37-32)22-16-21-8-6-7-9-25(21)33-19-22/h5-11,16-20,23H,1,12-15H2,2-4H3,(H,35,41)(H,36,37)
• InChIKey: YOUNCWKUFGWLLZ-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 99.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.68
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[(7-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[(7-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]prop-2-enamide (CID 130311770) is N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[(7-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[(7-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[(7-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc3ccc(-c4cnc5ccccc5c4)n3n2)c(OC)cc1N1CCC(N(C)C)CC1.

What is the InChIKey of N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[(7-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]prop-2-enamide?

The InChIKey is YOUNCWKUFGWLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N8O2/c1-5-31(41)35-26-17-27(30(42-4)18-29(26)39-14-12-23(13-15-39)38(2)3)36-32-34-20-24-10-11-28(40(24)37-32)22-16-21-8-6-7-9-25(21)33-19-22/h5-11,16-20,23H,1,12-15H2,2-4H3,(H,35,41)(H,36,37).

What are the key properties of N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[(7-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]prop-2-enamide?

N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[(7-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]prop-2-enamide has a molecular weight of 562.68 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methoxy-5-[(7-quinolin-3-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]phenyl]prop-2-enamide is sourced from PubChem (CID 130311770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).