1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea

C35H30F2N6O4S — CID 53388958

About 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea

1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea (PubChem CID 53388958) has the molecular formula C35H30F2N6O4S and a molecular weight of 668.73 g/mol. Its IUPAC name is 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea.

Molecular Properties

• Compound Name: 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
• PubChem CID: 53388958
• Molecular Formula: C35H30F2N6O4S
• Molecular Weight: 668.73 g/mol
• Exact Mass: 668.20
• IUPAC Name: 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
• SMILES: CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccn2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
• InChI: InChI=1S/C35H30F2N6O4S/c1-41(19-24-9-6-7-18-38-24)20-27-30-32(44)43(25-10-4-3-5-11-25)35(46)42(21-26-28(36)12-8-13-29(26)37)33(30)48-31(27)22-14-16-23(17-15-22)39-34(45)40-47-2/h3-18H,19-21H2,1-2H3,(H2,39,40,45)
• InChIKey: WOBBSLQAZDOKIQ-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 110.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.73
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?

The IUPAC name of 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea (CID 53388958) is 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea.

What is the SMILES notation for 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?

The canonical SMILES for 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea is CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccn2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1.

What is the InChIKey of 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?

The InChIKey is WOBBSLQAZDOKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F2N6O4S/c1-41(19-24-9-6-7-18-38-24)20-27-30-32(44)43(25-10-4-3-5-11-25)35(46)42(21-26-28(36)12-8-13-29(26)37)33(30)48-31(27)22-14-16-23(17-15-22)39-34(45)40-47-2/h3-18H,19-21H2,1-2H3,(H2,39,40,45).

What are the key properties of 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?

1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea has a molecular weight of 668.73 g/mol, XLogP of 5.92, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea is sourced from PubChem (CID 53388958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).