1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[[6-(hydroxymethyl)-2-pyridinyl]methyl-methylamino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea

C36H32F2N6O5S — CID 53389115

About 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[[6-(hydroxymethyl)-2-pyridinyl]methyl-methylamino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea

1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[[6-(hydroxymethyl)-2-pyridinyl]methyl-methylamino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea (PubChem CID 53389115) has the molecular formula C36H32F2N6O5S and a molecular weight of 698.75 g/mol. Its IUPAC name is 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[[6-(hydroxymethyl)-2-pyridinyl]methyl-methylamino]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-[[[6-(hydroxymethyl)-2-pyridinyl]methyl-methylamino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
• PubChem CID: 53389115
• Molecular Formula: C36H32F2N6O5S
• Molecular Weight: 698.75 g/mol
• Exact Mass: 698.21
• IUPAC Name: 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[[6-(hydroxymethyl)-2-pyridinyl]methyl-methylamino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
• SMILES: CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2cccc(CO)n2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
• InChI: InChI=1S/C36H32F2N6O5S/c1-42(18-24-8-6-9-25(21-45)39-24)19-28-31-33(46)44(26-10-4-3-5-11-26)36(48)43(20-27-29(37)12-7-13-30(27)38)34(31)50-32(28)22-14-16-23(17-15-22)40-35(47)41-49-2/h3-17,45H,18-21H2,1-2H3,(H2,40,41,47)
• InChIKey: ZACNLCHZFCZBLK-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 130.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.75
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[[[6-(hydroxymethyl)-2-pyridinyl]methyl-methylamino]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-[[[6-(hydroxymethyl)-2-pyridinyl]methyl-methylamino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea (CID 53389115) is 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[[6-(hydroxymethyl)-2-pyridinyl]methyl-methylamino]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-[[[6-(hydroxymethyl)-2-pyridinyl]methyl-methylamino]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-[[[6-(hydroxymethyl)-2-pyridinyl]methyl-methylamino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea is CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2cccc(CO)n2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1.

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

The InChIKey is ZACNLCHZFCZBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F2N6O5S/c1-42(18-24-8-6-9-25(21-45)39-24)19-28-31-33(46)44(26-10-4-3-5-11-26)36(48)43(20-27-29(37)12-7-13-30(27)38)34(31)50-32(28)22-14-16-23(17-15-22)40-35(47)41-49-2/h3-17,45H,18-21H2,1-2H3,(H2,40,41,47).

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

1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[[6-(hydroxymethyl)-2-pyridinyl]methyl-methylamino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea has a molecular weight of 698.75 g/mol, XLogP of 5.41, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[[6-(hydroxymethyl)-2-pyridinyl]methyl-methylamino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea is sourced from PubChem (CID 53389115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).