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

C19H22ClF2N5O3S — CID 67195722

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

3-[4-[2-(4-chloro-2,5-difluorophenyl)-6,6-dihydroxy-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propanamide (PubChem CID 67195722) has the molecular formula C19H22ClF2N5O3S and a molecular weight of 473.93 g/mol. Its IUPAC name is 3-[4-[2-(4-chloro-2,5-difluorophenyl)-6,6-dihydroxy-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propanamide.

Molecular Properties

• Compound Name: 3-[4-[2-(4-chloro-2,5-difluorophenyl)-6,6-dihydroxy-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propanamide
• PubChem CID: 67195722
• Molecular Formula: C19H22ClF2N5O3S
• Molecular Weight: 473.93 g/mol
• Exact Mass: 473.11
• IUPAC Name: 3-[4-[2-(4-chloro-2,5-difluorophenyl)-6,6-dihydroxy-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propanamide
• SMILES: NC(=O)CCN1CCN(c2nc(-c3cc(F)c(Cl)cc3F)nc3c2CS(O)(O)C3)CC1
• InChI: InChI=1S/C19H22ClF2N5O3S/c20-13-8-14(21)11(7-15(13)22)18-24-16-10-31(29,30)9-12(16)19(25-18)27-5-3-26(4-6-27)2-1-17(23)28/h7-8,29-30H,1-6,9-10H2,(H2,23,28)
• InChIKey: BEZGTQQSKATFBL-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 115.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.93
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[4-[2-(4-chloro-2,5-difluorophenyl)-6,6-dihydroxy-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propanamide (CID 67195722) is 3-[4-[2-(4-chloro-2,5-difluorophenyl)-6,6-dihydroxy-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propanamide.

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

The canonical SMILES for 3-[4-[2-(4-chloro-2,5-difluorophenyl)-6,6-dihydroxy-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propanamide is NC(=O)CCN1CCN(c2nc(-c3cc(F)c(Cl)cc3F)nc3c2CS(O)(O)C3)CC1.

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

The InChIKey is BEZGTQQSKATFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClF2N5O3S/c20-13-8-14(21)11(7-15(13)22)18-24-16-10-31(29,30)9-12(16)19(25-18)27-5-3-26(4-6-27)2-1-17(23)28/h7-8,29-30H,1-6,9-10H2,(H2,23,28).

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

3-[4-[2-(4-chloro-2,5-difluorophenyl)-6,6-dihydroxy-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propanamide has a molecular weight of 473.93 g/mol, XLogP of 2.84, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-(4-chloro-2,5-difluorophenyl)-6,6-dihydroxy-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propanamide is sourced from PubChem (CID 67195722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).