1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(5-fluoro-2-pyridinyl)-2,4-dioxo-5-[(1-phenylethylamino)methyl]thieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea

C35H29F3N6O4S — CID 87913340

About 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(5-fluoro-2-pyridinyl)-2,4-dioxo-5-[(1-phenylethylamino)methyl]thieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea

1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(5-fluoro-2-pyridinyl)-2,4-dioxo-5-[(1-phenylethylamino)methyl]thieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea (PubChem CID 87913340) has the molecular formula C35H29F3N6O4S and a molecular weight of 686.72 g/mol. Its IUPAC name is 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(5-fluoro-2-pyridinyl)-2,4-dioxo-5-[(1-phenylethylamino)methyl]thieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea.

Molecular Properties

• Compound Name: 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(5-fluoro-2-pyridinyl)-2,4-dioxo-5-[(1-phenylethylamino)methyl]thieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
• PubChem CID: 87913340
• Molecular Formula: C35H29F3N6O4S
• Molecular Weight: 686.72 g/mol
• Exact Mass: 686.19
• IUPAC Name: 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(5-fluoro-2-pyridinyl)-2,4-dioxo-5-[(1-phenylethylamino)methyl]thieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
• SMILES: CONC(=O)Nc1ccc(-c2sc3c(c2CNC(C)c2ccccc2)c(=O)n(-c2ccc(F)cn2)c(=O)n3Cc2c(F)cccc2F)cc1
• InChI: InChI=1S/C35H29F3N6O4S/c1-20(21-7-4-3-5-8-21)39-18-25-30-32(45)44(29-16-13-23(36)17-40-29)35(47)43(19-26-27(37)9-6-10-28(26)38)33(30)49-31(25)22-11-14-24(15-12-22)41-34(46)42-48-2/h3-17,20,39H,18-19H2,1-2H3,(H2,41,42,46)
• InChIKey: MLFRAYLCQJZBLA-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 119.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.72
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	3
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]-3-(5-fluoro-2-pyridinyl)-2,4-dioxo-5-[(1-phenylethylamino)methyl]thieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?

The IUPAC name of 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(5-fluoro-2-pyridinyl)-2,4-dioxo-5-[(1-phenylethylamino)methyl]thieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea (CID 87913340) is 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(5-fluoro-2-pyridinyl)-2,4-dioxo-5-[(1-phenylethylamino)methyl]thieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea.

What is the SMILES notation for 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(5-fluoro-2-pyridinyl)-2,4-dioxo-5-[(1-phenylethylamino)methyl]thieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?

The canonical SMILES for 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(5-fluoro-2-pyridinyl)-2,4-dioxo-5-[(1-phenylethylamino)methyl]thieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea is CONC(=O)Nc1ccc(-c2sc3c(c2CNC(C)c2ccccc2)c(=O)n(-c2ccc(F)cn2)c(=O)n3Cc2c(F)cccc2F)cc1.

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

The InChIKey is MLFRAYLCQJZBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F3N6O4S/c1-20(21-7-4-3-5-8-21)39-18-25-30-32(45)44(29-16-13-23(36)17-40-29)35(47)43(19-26-27(37)9-6-10-28(26)38)33(30)49-31(25)22-11-14-24(15-12-22)41-34(46)42-48-2/h3-17,20,39H,18-19H2,1-2H3,(H2,41,42,46).

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

1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(5-fluoro-2-pyridinyl)-2,4-dioxo-5-[(1-phenylethylamino)methyl]thieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea has a molecular weight of 686.72 g/mol, XLogP of 6.28, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-(5-fluoro-2-pyridinyl)-2,4-dioxo-5-[(1-phenylethylamino)methyl]thieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea is sourced from PubChem (CID 87913340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).