N-[4-[5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-(3-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-N-methylpropanamide

C39H36F2N4O4S — CID 10897903

About N-[4-[5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-(3-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-N-methylpropanamide

N-[4-[5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-(3-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-N-methylpropanamide (PubChem CID 10897903) has the molecular formula C39H36F2N4O4S and a molecular weight of 694.80 g/mol. Its IUPAC name is N-[4-[5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-(3-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-N-methylpropanamide.

Molecular Properties

• Compound Name: N-[4-[5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-(3-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-N-methylpropanamide
• PubChem CID: 10897903
• Molecular Formula: C39H36F2N4O4S
• Molecular Weight: 694.80 g/mol
• Exact Mass: 694.24
• IUPAC Name: N-[4-[5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-(3-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-N-methylpropanamide
• SMILES: CCC(=O)N(C)c1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(-c2cccc(OC)c2)c(=O)n3Cc2c(F)cccc2F)cc1
• InChI: InChI=1S/C39H36F2N4O4S/c1-5-34(46)43(3)27-19-17-26(18-20-27)36-31(23-42(2)22-25-11-7-6-8-12-25)35-37(47)45(28-13-9-14-29(21-28)49-4)39(48)44(38(35)50-36)24-30-32(40)15-10-16-33(30)41/h6-21H,5,22-24H2,1-4H3
• InChIKey: QMNVBIOUMGUBCW-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 76.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.80
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-(3-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-N-methylpropanamide?

The IUPAC name of N-[4-[5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-(3-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-N-methylpropanamide (CID 10897903) is N-[4-[5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-(3-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-N-methylpropanamide.

What is the SMILES notation for N-[4-[5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-(3-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-N-methylpropanamide?

The canonical SMILES for N-[4-[5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-(3-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-N-methylpropanamide is CCC(=O)N(C)c1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(-c2cccc(OC)c2)c(=O)n3Cc2c(F)cccc2F)cc1.

What is the InChIKey of N-[4-[5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-(3-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-N-methylpropanamide?

The InChIKey is QMNVBIOUMGUBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36F2N4O4S/c1-5-34(46)43(3)27-19-17-26(18-20-27)36-31(23-42(2)22-25-11-7-6-8-12-25)35-37(47)45(28-13-9-14-29(21-28)49-4)39(48)44(38(35)50-36)24-30-32(40)15-10-16-33(30)41/h6-21H,5,22-24H2,1-4H3.

What are the key properties of N-[4-[5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-(3-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-N-methylpropanamide?

N-[4-[5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-(3-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-N-methylpropanamide has a molecular weight of 694.80 g/mol, XLogP of 7.22, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-(3-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-N-methylpropanamide is sourced from PubChem (CID 10897903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).