N-[5-[(7-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide

C26H33N7O2 — CID 130311768

About N-[5-[(7-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide

N-[5-[(7-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide (PubChem CID 130311768) has the molecular formula C26H33N7O2 and a molecular weight of 475.60 g/mol. Its IUPAC name is N-[5-[(7-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[(7-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 130311768
• Molecular Formula: C26H33N7O2
• Molecular Weight: 475.60 g/mol
• Exact Mass: 475.27
• IUPAC Name: N-[5-[(7-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc3ccc(C4CC4)n3n2)c(OC)cc1N1CCC(N(C)C)CC1
• InChI: InChI=1S/C26H33N7O2/c1-5-25(34)28-20-14-21(24(35-4)15-23(20)32-12-10-18(11-13-32)31(2)3)29-26-27-16-19-8-9-22(17-6-7-17)33(19)30-26/h5,8-9,14-18H,1,6-7,10-13H2,2-4H3,(H,28,34)(H,29,30)
• InChIKey: YGYOFKRCXLNMMX-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 87.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.60
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(7-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[(7-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide (CID 130311768) is N-[5-[(7-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[(7-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[(7-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc3ccc(C4CC4)n3n2)c(OC)cc1N1CCC(N(C)C)CC1.

What is the InChIKey of N-[5-[(7-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is YGYOFKRCXLNMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O2/c1-5-25(34)28-20-14-21(24(35-4)15-23(20)32-12-10-18(11-13-32)31(2)3)29-26-27-16-19-8-9-22(17-6-7-17)33(19)30-26/h5,8-9,14-18H,1,6-7,10-13H2,2-4H3,(H,28,34)(H,29,30).

What are the key properties of N-[5-[(7-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?

N-[5-[(7-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 475.60 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(7-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 130311768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).