1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-6-[(1-methylcyclopropyl)amino]sulfanyl-2-methylidene-3-[(1-methylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidin-4-one

C22H25F2N7OS2 — CID 170345856

About 1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-6-[(1-methylcyclopropyl)amino]sulfanyl-2-methylidene-3-[(1-methylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidin-4-one

1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-6-[(1-methylcyclopropyl)amino]sulfanyl-2-methylidene-3-[(1-methylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 170345856) has the molecular formula C22H25F2N7OS2 and a molecular weight of 505.62 g/mol. Its IUPAC name is 1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-6-[(1-methylcyclopropyl)amino]sulfanyl-2-methylidene-3-[(1-methylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-6-[(1-methylcyclopropyl)amino]sulfanyl-2-methylidene-3-[(1-methylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 170345856
• Molecular Formula: C22H25F2N7OS2
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.15
• IUPAC Name: 1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-6-[(1-methylcyclopropyl)amino]sulfanyl-2-methylidene-3-[(1-methylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidin-4-one
• SMILES: C=C1N(Cc2cnn(C)c2)C(=O)c2cc(SNC3(C)CC3)sc2N1Cc1cnn(CC(F)F)c1
• InChI: InChI=1S/C22H25F2N7OS2/c1-14-30(11-15-7-25-28(3)9-15)20(32)17-6-19(34-27-22(2)4-5-22)33-21(17)31(14)12-16-8-26-29(10-16)13-18(23)24/h6-10,18,27H,1,4-5,11-13H2,2-3H3
• InChIKey: DXQYOGKZGFKVMS-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 71.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	4.23
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-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-6-[(1-methylcyclopropyl)amino]sulfanyl-2-methylidene-3-[(1-methylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-6-[(1-methylcyclopropyl)amino]sulfanyl-2-methylidene-3-[(1-methylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidin-4-one (CID 170345856) is 1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-6-[(1-methylcyclopropyl)amino]sulfanyl-2-methylidene-3-[(1-methylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-6-[(1-methylcyclopropyl)amino]sulfanyl-2-methylidene-3-[(1-methylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-6-[(1-methylcyclopropyl)amino]sulfanyl-2-methylidene-3-[(1-methylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidin-4-one is C=C1N(Cc2cnn(C)c2)C(=O)c2cc(SNC3(C)CC3)sc2N1Cc1cnn(CC(F)F)c1.

What is the InChIKey of 1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-6-[(1-methylcyclopropyl)amino]sulfanyl-2-methylidene-3-[(1-methylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidin-4-one?

The InChIKey is DXQYOGKZGFKVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N7OS2/c1-14-30(11-15-7-25-28(3)9-15)20(32)17-6-19(34-27-22(2)4-5-22)33-21(17)31(14)12-16-8-26-29(10-16)13-18(23)24/h6-10,18,27H,1,4-5,11-13H2,2-3H3.

What are the key properties of 1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-6-[(1-methylcyclopropyl)amino]sulfanyl-2-methylidene-3-[(1-methylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidin-4-one?

1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-6-[(1-methylcyclopropyl)amino]sulfanyl-2-methylidene-3-[(1-methylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 505.62 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-6-[(1-methylcyclopropyl)amino]sulfanyl-2-methylidene-3-[(1-methylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 170345856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).