1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxypropyl)-5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea

C33H34F2N6O5S — CID 59000922

About 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxypropyl)-5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea

1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxypropyl)-5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea (PubChem CID 59000922) has the molecular formula C33H34F2N6O5S and a molecular weight of 664.74 g/mol. Its IUPAC name is 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxypropyl)-5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea.

Molecular Properties

• Compound Name: 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxypropyl)-5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
• PubChem CID: 59000922
• Molecular Formula: C33H34F2N6O5S
• Molecular Weight: 664.74 g/mol
• Exact Mass: 664.23
• IUPAC Name: 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxypropyl)-5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
• SMILES: CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)CCc2ccccn2)c(=O)n(CC(C)O)c(=O)n3Cc2c(F)cccc2F)cc1
• InChI: InChI=1S/C33H34F2N6O5S/c1-20(42)17-40-30(43)28-25(18-39(2)16-14-22-7-4-5-15-36-22)29(21-10-12-23(13-11-21)37-32(44)38-46-3)47-31(28)41(33(40)45)19-24-26(34)8-6-9-27(24)35/h4-13,15,20,42H,14,16-19H2,1-3H3,(H2,37,38,44)
• InChIKey: QHNBGGRKKCNVNP-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 130.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.74
LogP ≤ 5	4.35
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]-3-(2-hydroxypropyl)-5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?

The IUPAC name of 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxypropyl)-5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea (CID 59000922) is 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxypropyl)-5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea.

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

The canonical SMILES for 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxypropyl)-5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea is CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)CCc2ccccn2)c(=O)n(CC(C)O)c(=O)n3Cc2c(F)cccc2F)cc1.

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

The InChIKey is QHNBGGRKKCNVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F2N6O5S/c1-20(42)17-40-30(43)28-25(18-39(2)16-14-22-7-4-5-15-36-22)29(21-10-12-23(13-11-21)37-32(44)38-46-3)47-31(28)41(33(40)45)19-24-26(34)8-6-9-27(24)35/h4-13,15,20,42H,14,16-19H2,1-3H3,(H2,37,38,44).

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

1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxypropyl)-5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea has a molecular weight of 664.74 g/mol, XLogP of 4.35, 12 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]-3-(2-hydroxypropyl)-5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea is sourced from PubChem (CID 59000922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).