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

C25H29FN6O4S2 — CID 167135805

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

1-[[4-[ethyl(methyl)amino]-3-fluorophenyl]methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide (PubChem CID 167135805) has the molecular formula C25H29FN6O4S2 and a molecular weight of 560.68 g/mol. Its IUPAC name is 1-[[4-[ethyl(methyl)amino]-3-fluorophenyl]methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide.

Molecular Properties

• Compound Name: 1-[[4-[ethyl(methyl)amino]-3-fluorophenyl]methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide
• PubChem CID: 167135805
• Molecular Formula: C25H29FN6O4S2
• Molecular Weight: 560.68 g/mol
• Exact Mass: 560.17
• IUPAC Name: 1-[[4-[ethyl(methyl)amino]-3-fluorophenyl]methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide
• SMILES: CCN(C)c1ccc(Cn2c(=O)n(Cc3cnn(C)c3)c(=O)c3cc(S(=O)(=O)NC4(C)CC4)sc32)cc1F
• InChI: InChI=1S/C25H29FN6O4S2/c1-5-29(3)20-7-6-16(10-19(20)26)14-32-23-18(11-21(37-23)38(35,36)28-25(2)8-9-25)22(33)31(24(32)34)15-17-12-27-30(4)13-17/h6-7,10-13,28H,5,8-9,14-15H2,1-4H3
• InChIKey: XRAJALZINTUOHL-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 111.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.68
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[[4-[ethyl(methyl)amino]-3-fluorophenyl]methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide (CID 167135805) is 1-[[4-[ethyl(methyl)amino]-3-fluorophenyl]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-[[4-[ethyl(methyl)amino]-3-fluorophenyl]methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide?

The canonical SMILES for 1-[[4-[ethyl(methyl)amino]-3-fluorophenyl]methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide is CCN(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-[[4-[ethyl(methyl)amino]-3-fluorophenyl]methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide?

The InChIKey is XRAJALZINTUOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O4S2/c1-5-29(3)20-7-6-16(10-19(20)26)14-32-23-18(11-21(37-23)38(35,36)28-25(2)8-9-25)22(33)31(24(32)34)15-17-12-27-30(4)13-17/h6-7,10-13,28H,5,8-9,14-15H2,1-4H3.

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

1-[[4-[ethyl(methyl)amino]-3-fluorophenyl]methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide has a molecular weight of 560.68 g/mol, XLogP of 2.48, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[ethyl(methyl)amino]-3-fluorophenyl]methyl]-N-(1-methylcyclopropyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-sulfonamide is sourced from PubChem (CID 167135805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).