1-[[3-fluoro-4-[2-methoxyethyl(methyl)amino]phenyl]methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide

C26H31FN6O5S2 — CID 167135804

About 1-[[3-fluoro-4-[2-methoxyethyl(methyl)amino]phenyl]methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide

1-[[3-fluoro-4-[2-methoxyethyl(methyl)amino]phenyl]methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide (PubChem CID 167135804) has the molecular formula C26H31FN6O5S2 and a molecular weight of 590.70 g/mol. Its IUPAC name is 1-[[3-fluoro-4-[2-methoxyethyl(methyl)amino]phenyl]methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide.

Molecular Properties

• Compound Name: 1-[[3-fluoro-4-[2-methoxyethyl(methyl)amino]phenyl]methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide
• PubChem CID: 167135804
• Molecular Formula: C26H31FN6O5S2
• Molecular Weight: 590.70 g/mol
• Exact Mass: 590.18
• IUPAC Name: 1-[[3-fluoro-4-[2-methoxyethyl(methyl)amino]phenyl]methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide
• SMILES: COCCN(C)c1ccc(Cn2c(=O)n(Cc3cnn(C)c3)c(=O)c3cc(S(=O)(=O)NC4(C)CC4)sc32)cc1F
• InChI: InChI=1S/C26H31FN6O5S2/c1-26(7-8-26)29-40(36,37)22-12-19-23(34)32(16-18-13-28-31(3)14-18)25(35)33(24(19)39-22)15-17-5-6-21(20(27)11-17)30(2)9-10-38-4/h5-6,11-14,29H,7-10,15-16H2,1-4H3
• InChIKey: VROGAQNUFAYDSU-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 120.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.70
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[[3-fluoro-4-[2-methoxyethyl(methyl)amino]phenyl]methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide?

The IUPAC name of 1-[[3-fluoro-4-[2-methoxyethyl(methyl)amino]phenyl]methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide (CID 167135804) is 1-[[3-fluoro-4-[2-methoxyethyl(methyl)amino]phenyl]methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide.

What is the SMILES notation for 1-[[3-fluoro-4-[2-methoxyethyl(methyl)amino]phenyl]methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide?

The canonical SMILES for 1-[[3-fluoro-4-[2-methoxyethyl(methyl)amino]phenyl]methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide is COCCN(C)c1ccc(Cn2c(=O)n(Cc3cnn(C)c3)c(=O)c3cc(S(=O)(=O)NC4(C)CC4)sc32)cc1F.

What is the InChIKey of 1-[[3-fluoro-4-[2-methoxyethyl(methyl)amino]phenyl]methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide?

The InChIKey is VROGAQNUFAYDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O5S2/c1-26(7-8-26)29-40(36,37)22-12-19-23(34)32(16-18-13-28-31(3)14-18)25(35)33(24(19)39-22)15-17-5-6-21(20(27)11-17)30(2)9-10-38-4/h5-6,11-14,29H,7-10,15-16H2,1-4H3.

What are the key properties of 1-[[3-fluoro-4-[2-methoxyethyl(methyl)amino]phenyl]methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide?

1-[[3-fluoro-4-[2-methoxyethyl(methyl)amino]phenyl]methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide has a molecular weight of 590.70 g/mol, XLogP of 2.11, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-fluoro-4-[2-methoxyethyl(methyl)amino]phenyl]methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide is sourced from PubChem (CID 167135804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).