N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]amino]-4-methoxyphenyl]prop-2-enamide

C26H29FN8O2 — CID 122474773

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 122474773) has the molecular formula C26H29FN8O2 and a molecular weight of 504.57 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 122474773
• Molecular Formula: C26H29FN8O2
• Molecular Weight: 504.57 g/mol
• Exact Mass: 504.24
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cn3c(-c4cccc(F)c4)nnc3cn2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C26H29FN8O2/c1-6-25(36)30-19-13-20(22(37-5)14-21(19)34(4)11-10-33(2)3)29-23-16-35-24(15-28-23)31-32-26(35)17-8-7-9-18(27)12-17/h6-9,12-16,29H,1,10-11H2,2-5H3,(H,30,36)
• InChIKey: ZNSSUQLJMQOGKQ-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 99.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.57
LogP ≤ 5	3.80
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-[2-(dimethylamino)ethyl-methylamino]-5-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 122474773) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]amino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cn3c(-c4cccc(F)c4)nnc3cn2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]amino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is ZNSSUQLJMQOGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN8O2/c1-6-25(36)30-19-13-20(22(37-5)14-21(19)34(4)11-10-33(2)3)29-23-16-35-24(15-28-23)31-32-26(35)17-8-7-9-18(27)12-17/h6-9,12-16,29H,1,10-11H2,2-5H3,(H,30,36).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]amino]-4-methoxyphenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 504.57 g/mol, XLogP of 3.80, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 122474773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).