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

C35H34F2N6O5S — CID 53389117

About 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[2-(2-oxopyrrolidin-1-yl)ethyl]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-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea (PubChem CID 53389117) has the molecular formula C35H34F2N6O5S and a molecular weight of 688.76 g/mol. Its IUPAC name is 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[2-(2-oxopyrrolidin-1-yl)ethyl]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-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
• PubChem CID: 53389117
• Molecular Formula: C35H34F2N6O5S
• Molecular Weight: 688.76 g/mol
• Exact Mass: 688.23
• IUPAC Name: 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
• SMILES: CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)CCN2CCCC2=O)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
• InChI: InChI=1S/C35H34F2N6O5S/c1-40(18-19-41-17-7-12-29(41)44)20-26-30-32(45)43(24-8-4-3-5-9-24)35(47)42(21-25-27(36)10-6-11-28(25)37)33(30)49-31(26)22-13-15-23(16-14-22)38-34(46)39-48-2/h3-6,8-11,13-16H,7,12,17-21H2,1-2H3,(H2,38,39,46)
• InChIKey: ZBZJWZAAYHXCAJ-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 117.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.76
LogP ≤ 5	4.94
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-[2-(2-oxopyrrolidin-1-yl)ethyl]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-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea (CID 53389117) is 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[2-(2-oxopyrrolidin-1-yl)ethyl]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-[2-(2-oxopyrrolidin-1-yl)ethyl]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-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea is CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)CCN2CCCC2=O)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1.

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

The InChIKey is ZBZJWZAAYHXCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F2N6O5S/c1-40(18-19-41-17-7-12-29(41)44)20-26-30-32(45)43(24-8-4-3-5-9-24)35(47)42(21-25-27(36)10-6-11-28(25)37)33(30)49-31(26)22-13-15-23(16-14-22)38-34(46)39-48-2/h3-6,8-11,13-16H,7,12,17-21H2,1-2H3,(H2,38,39,46).

What are the key properties of 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[2-(2-oxopyrrolidin-1-yl)ethyl]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-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea has a molecular weight of 688.76 g/mol, XLogP of 4.94, 11 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-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea is sourced from PubChem (CID 53389117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).