N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[7-(1,3-dimethylpyrazol-4-yl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

C29H37N9O2 — CID 138508734

About N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[7-(1,3-dimethylpyrazol-4-yl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[7-(1,3-dimethylpyrazol-4-yl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 138508734) has the molecular formula C29H37N9O2 and a molecular weight of 543.68 g/mol. Its IUPAC name is N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[7-(1,3-dimethylpyrazol-4-yl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[7-(1,3-dimethylpyrazol-4-yl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 138508734
• Molecular Formula: C29H37N9O2
• Molecular Weight: 543.68 g/mol
• Exact Mass: 543.31
• IUPAC Name: N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[7-(1,3-dimethylpyrazol-4-yl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc3c(C)cc(-c4cn(C)nc4C)n3n2)c(OC)cc1N1CCC(N(C)C)CC1
• InChI: InChI=1S/C29H37N9O2/c1-8-28(39)31-22-14-23(27(40-7)15-25(22)37-11-9-20(10-12-37)35(4)5)32-29-30-16-26-18(2)13-24(38(26)34-29)21-17-36(6)33-19(21)3/h8,13-17,20H,1,9-12H2,2-7H3,(H,31,39)(H,32,34)
• InChIKey: PVSUQTQOXXDBOG-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 104.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.68
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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]-5-[[7-(1,3-dimethylpyrazol-4-yl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[7-(1,3-dimethylpyrazol-4-yl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 138508734) is N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[7-(1,3-dimethylpyrazol-4-yl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

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

The canonical SMILES for N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[7-(1,3-dimethylpyrazol-4-yl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc3c(C)cc(-c4cn(C)nc4C)n3n2)c(OC)cc1N1CCC(N(C)C)CC1.

What is the InChIKey of N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[7-(1,3-dimethylpyrazol-4-yl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is PVSUQTQOXXDBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N9O2/c1-8-28(39)31-22-14-23(27(40-7)15-25(22)37-11-9-20(10-12-37)35(4)5)32-29-30-16-26-18(2)13-24(38(26)34-29)21-17-36(6)33-19(21)3/h8,13-17,20H,1,9-12H2,2-7H3,(H,31,39)(H,32,34).

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

N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[7-(1,3-dimethylpyrazol-4-yl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 543.68 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[7-(1,3-dimethylpyrazol-4-yl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 138508734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).