N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]prop-2-enamide

C29H33FN8O2S — CID 162512901

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 162512901) has the molecular formula C29H33FN8O2S and a molecular weight of 576.70 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 162512901
• Molecular Formula: C29H33FN8O2S
• Molecular Weight: 576.70 g/mol
• Exact Mass: 576.24
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(-n3c(SC)nnc3-c3ccc(F)cc3)ccn2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C29H33FN8O2S/c1-7-27(39)33-22-17-23(25(40-5)18-24(22)37(4)15-14-36(2)3)32-26-16-21(12-13-31-26)38-28(34-35-29(38)41-6)19-8-10-20(30)11-9-19/h7-13,16-18H,1,14-15H2,2-6H3,(H,31,32)(H,33,39)
• InChIKey: XLUPXFVZMAQDMF-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.70
LogP ≤ 5	5.06
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-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]prop-2-enamide (CID 162512901) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]prop-2-enamide.

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

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(-n3c(SC)nnc3-c3ccc(F)cc3)ccn2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is XLUPXFVZMAQDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN8O2S/c1-7-27(39)33-22-17-23(25(40-5)18-24(22)37(4)15-14-36(2)3)32-26-16-21(12-13-31-26)38-28(34-35-29(38)41-6)19-8-10-20(30)11-9-19/h7-13,16-18H,1,14-15H2,2-6H3,(H,31,32)(H,33,39).

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

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 576.70 g/mol, XLogP of 5.06, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-2-pyridinyl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 162512901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).