2-[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dihydroxy-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]acetamide

C19H21ClF2N4O3S — CID 67196959

About 2-[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dihydroxy-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]acetamide

2-[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dihydroxy-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]acetamide (PubChem CID 67196959) has the molecular formula C19H21ClF2N4O3S and a molecular weight of 458.92 g/mol. Its IUPAC name is 2-[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dihydroxy-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dihydroxy-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]acetamide
• PubChem CID: 67196959
• Molecular Formula: C19H21ClF2N4O3S
• Molecular Weight: 458.92 g/mol
• Exact Mass: 458.10
• IUPAC Name: 2-[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dihydroxy-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]acetamide
• SMILES: NC(=O)CC1CCN(c2nc(-c3cc(F)c(Cl)cc3F)nc3c2CS(O)(O)C3)CC1
• InChI: InChI=1S/C19H21ClF2N4O3S/c20-13-7-14(21)11(6-15(13)22)18-24-16-9-30(28,29)8-12(16)19(25-18)26-3-1-10(2-4-26)5-17(23)27/h6-7,10,28-29H,1-5,8-9H2,(H2,23,27)
• InChIKey: NSWMQQVWYQLFIM-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 112.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.92
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dihydroxy-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]acetamide?

The IUPAC name of 2-[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dihydroxy-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]acetamide (CID 67196959) is 2-[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dihydroxy-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]acetamide.

What is the SMILES notation for 2-[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dihydroxy-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]acetamide?

The canonical SMILES for 2-[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dihydroxy-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]acetamide is NC(=O)CC1CCN(c2nc(-c3cc(F)c(Cl)cc3F)nc3c2CS(O)(O)C3)CC1.

What is the InChIKey of 2-[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dihydroxy-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]acetamide?

The InChIKey is NSWMQQVWYQLFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF2N4O3S/c20-13-7-14(21)11(6-15(13)22)18-24-16-9-30(28,29)8-12(16)19(25-18)26-3-1-10(2-4-26)5-17(23)27/h6-7,10,28-29H,1-5,8-9H2,(H2,23,27).

What are the key properties of 2-[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dihydroxy-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]acetamide?

2-[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dihydroxy-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]acetamide has a molecular weight of 458.92 g/mol, XLogP of 3.93, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-(4-chloro-2,5-difluorophenyl)-6,6-dihydroxy-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperidin-4-yl]acetamide is sourced from PubChem (CID 67196959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).