2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-4-[5-[1-(2-ethenylsulfanylprop-2-enylamino)ethenyl]-2-methylphenyl]pyrido[2,3-d]pyrimidin-7-one;ethane

C38H50F2N6OS — CID 143302921

About 2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-4-[5-[1-(2-ethenylsulfanylprop-2-enylamino)ethenyl]-2-methylphenyl]pyrido[2,3-d]pyrimidin-7-one;ethane

2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-4-[5-[1-(2-ethenylsulfanylprop-2-enylamino)ethenyl]-2-methylphenyl]pyrido[2,3-d]pyrimidin-7-one;ethane (PubChem CID 143302921) has the molecular formula C38H50F2N6OS and a molecular weight of 676.92 g/mol. Its IUPAC name is 2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-4-[5-[1-(2-ethenylsulfanylprop-2-enylamino)ethenyl]-2-methylphenyl]pyrido[2,3-d]pyrimidin-7-one;ethane.

Molecular Properties

• Compound Name: 2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-4-[5-[1-(2-ethenylsulfanylprop-2-enylamino)ethenyl]-2-methylphenyl]pyrido[2,3-d]pyrimidin-7-one;ethane
• PubChem CID: 143302921
• Molecular Formula: C38H50F2N6OS
• Molecular Weight: 676.92 g/mol
• Exact Mass: 676.37
• IUPAC Name: 2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-4-[5-[1-(2-ethenylsulfanylprop-2-enylamino)ethenyl]-2-methylphenyl]pyrido[2,3-d]pyrimidin-7-one;ethane
• SMILES: C=CSC(=C)CNC(=C)c1ccc(C)c(-c2nc(NCCCN(CC)CC)nc3c2ccc(=O)n3-c2c(F)cccc2F)c1.CC.CC
• InChI: InChI=1S/C34H38F2N6OS.2C2H6/c1-7-41(8-2)19-11-18-37-34-39-31(27-20-25(15-14-22(27)4)24(6)38-21-23(5)44-9-3)26-16-17-30(43)42(33(26)40-34)32-28(35)12-10-13-29(32)36;2*1-2/h9-10,12-17,20,38H,3,5-8,11,18-19,21H2,1-2,4H3,(H,37,39,40);2*1-2H3
• InChIKey: JQBLKIYPENPART-UHFFFAOYSA-N
• XLogP: 9.18
• TPSA: 75.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.92
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-4-[5-[1-(2-ethenylsulfanylprop-2-enylamino)ethenyl]-2-methylphenyl]pyrido[2,3-d]pyrimidin-7-one;ethane?

The IUPAC name of 2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-4-[5-[1-(2-ethenylsulfanylprop-2-enylamino)ethenyl]-2-methylphenyl]pyrido[2,3-d]pyrimidin-7-one;ethane (CID 143302921) is 2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-4-[5-[1-(2-ethenylsulfanylprop-2-enylamino)ethenyl]-2-methylphenyl]pyrido[2,3-d]pyrimidin-7-one;ethane.

What is the SMILES notation for 2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-4-[5-[1-(2-ethenylsulfanylprop-2-enylamino)ethenyl]-2-methylphenyl]pyrido[2,3-d]pyrimidin-7-one;ethane?

The canonical SMILES for 2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-4-[5-[1-(2-ethenylsulfanylprop-2-enylamino)ethenyl]-2-methylphenyl]pyrido[2,3-d]pyrimidin-7-one;ethane is C=CSC(=C)CNC(=C)c1ccc(C)c(-c2nc(NCCCN(CC)CC)nc3c2ccc(=O)n3-c2c(F)cccc2F)c1.CC.CC.

What is the InChIKey of 2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-4-[5-[1-(2-ethenylsulfanylprop-2-enylamino)ethenyl]-2-methylphenyl]pyrido[2,3-d]pyrimidin-7-one;ethane?

The InChIKey is JQBLKIYPENPART-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F2N6OS.2C2H6/c1-7-41(8-2)19-11-18-37-34-39-31(27-20-25(15-14-22(27)4)24(6)38-21-23(5)44-9-3)26-16-17-30(43)42(33(26)40-34)32-28(35)12-10-13-29(32)36;2*1-2/h9-10,12-17,20,38H,3,5-8,11,18-19,21H2,1-2,4H3,(H,37,39,40);2*1-2H3.

What are the key properties of 2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-4-[5-[1-(2-ethenylsulfanylprop-2-enylamino)ethenyl]-2-methylphenyl]pyrido[2,3-d]pyrimidin-7-one;ethane?

2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-4-[5-[1-(2-ethenylsulfanylprop-2-enylamino)ethenyl]-2-methylphenyl]pyrido[2,3-d]pyrimidin-7-one;ethane has a molecular weight of 676.92 g/mol, XLogP of 9.18, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-4-[5-[1-(2-ethenylsulfanylprop-2-enylamino)ethenyl]-2-methylphenyl]pyrido[2,3-d]pyrimidin-7-one;ethane is sourced from PubChem (CID 143302921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).