1-(4-fluoropent-4-enyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-[(1-methylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione

C20H24FN5O2S2 — CID 170347685

About 1-(4-fluoropent-4-enyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-[(1-methylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione

1-(4-fluoropent-4-enyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-[(1-methylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 170347685) has the molecular formula C20H24FN5O2S2 and a molecular weight of 449.58 g/mol. Its IUPAC name is 1-(4-fluoropent-4-enyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-[(1-methylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-(4-fluoropent-4-enyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-[(1-methylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 170347685
• Molecular Formula: C20H24FN5O2S2
• Molecular Weight: 449.58 g/mol
• Exact Mass: 449.14
• IUPAC Name: 1-(4-fluoropent-4-enyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-[(1-methylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: C=C(F)CCCn1c(=O)n(Cc2cnn(C)c2)c(=O)c2cc(SNC3(C)CC3)sc21
• InChI: InChI=1S/C20H24FN5O2S2/c1-13(21)5-4-8-25-18-15(9-16(29-18)30-23-20(2)6-7-20)17(27)26(19(25)28)12-14-10-22-24(3)11-14/h9-11,23H,1,4-8,12H2,2-3H3
• InChIKey: BIRJJNPZDXYYSA-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 73.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.58
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoropent-4-enyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-[(1-methylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 1-(4-fluoropent-4-enyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-[(1-methylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione (CID 170347685) is 1-(4-fluoropent-4-enyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-[(1-methylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 1-(4-fluoropent-4-enyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-[(1-methylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 1-(4-fluoropent-4-enyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-[(1-methylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione is C=C(F)CCCn1c(=O)n(Cc2cnn(C)c2)c(=O)c2cc(SNC3(C)CC3)sc21.

What is the InChIKey of 1-(4-fluoropent-4-enyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-[(1-methylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is BIRJJNPZDXYYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O2S2/c1-13(21)5-4-8-25-18-15(9-16(29-18)30-23-20(2)6-7-20)17(27)26(19(25)28)12-14-10-22-24(3)11-14/h9-11,23H,1,4-8,12H2,2-3H3.

What are the key properties of 1-(4-fluoropent-4-enyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-[(1-methylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione?

1-(4-fluoropent-4-enyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-[(1-methylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 449.58 g/mol, XLogP of 3.42, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluoropent-4-enyl)-6-[(1-methylcyclopropyl)amino]sulfanyl-3-[(1-methylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 170347685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).