4-[6-(1,3-difluoropropan-2-yloxy)-3-[[6-(2,3-dihydrothiophen-5-yl)-3-pyridinyl]methyl]-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde

C27H27F3N4O4S — CID 88854725

About 4-[6-(1,3-difluoropropan-2-yloxy)-3-[[6-(2,3-dihydrothiophen-5-yl)-3-pyridinyl]methyl]-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde

4-[6-(1,3-difluoropropan-2-yloxy)-3-[[6-(2,3-dihydrothiophen-5-yl)-3-pyridinyl]methyl]-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde (PubChem CID 88854725) has the molecular formula C27H27F3N4O4S and a molecular weight of 560.60 g/mol. Its IUPAC name is 4-[6-(1,3-difluoropropan-2-yloxy)-3-[[6-(2,3-dihydrothiophen-5-yl)-3-pyridinyl]methyl]-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde.

Molecular Properties

• Compound Name: 4-[6-(1,3-difluoropropan-2-yloxy)-3-[[6-(2,3-dihydrothiophen-5-yl)-3-pyridinyl]methyl]-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde
• PubChem CID: 88854725
• Molecular Formula: C27H27F3N4O4S
• Molecular Weight: 560.60 g/mol
• Exact Mass: 560.17
• IUPAC Name: 4-[6-(1,3-difluoropropan-2-yloxy)-3-[[6-(2,3-dihydrothiophen-5-yl)-3-pyridinyl]methyl]-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde
• SMILES: O=CN1CCC(n2c(=O)n(Cc3ccc(C4=CCCS4)nc3)c(=O)c3cc(OC(CF)CF)c(F)cc32)CC1
• InChI: InChI=1S/C27H27F3N4O4S/c28-12-19(13-29)38-24-10-20-23(11-21(24)30)34(18-5-7-32(16-35)8-6-18)27(37)33(26(20)36)15-17-3-4-22(31-14-17)25-2-1-9-39-25/h2-4,10-11,14,16,18-19H,1,5-9,12-13,15H2
• InChIKey: MECXIHMLJITTRU-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 86.43 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.60
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-(1,3-difluoropropan-2-yloxy)-3-[[6-(2,3-dihydrothiophen-5-yl)-3-pyridinyl]methyl]-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde?

The IUPAC name of 4-[6-(1,3-difluoropropan-2-yloxy)-3-[[6-(2,3-dihydrothiophen-5-yl)-3-pyridinyl]methyl]-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde (CID 88854725) is 4-[6-(1,3-difluoropropan-2-yloxy)-3-[[6-(2,3-dihydrothiophen-5-yl)-3-pyridinyl]methyl]-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde.

What is the SMILES notation for 4-[6-(1,3-difluoropropan-2-yloxy)-3-[[6-(2,3-dihydrothiophen-5-yl)-3-pyridinyl]methyl]-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde?

The canonical SMILES for 4-[6-(1,3-difluoropropan-2-yloxy)-3-[[6-(2,3-dihydrothiophen-5-yl)-3-pyridinyl]methyl]-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde is O=CN1CCC(n2c(=O)n(Cc3ccc(C4=CCCS4)nc3)c(=O)c3cc(OC(CF)CF)c(F)cc32)CC1.

What is the InChIKey of 4-[6-(1,3-difluoropropan-2-yloxy)-3-[[6-(2,3-dihydrothiophen-5-yl)-3-pyridinyl]methyl]-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde?

The InChIKey is MECXIHMLJITTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O4S/c28-12-19(13-29)38-24-10-20-23(11-21(24)30)34(18-5-7-32(16-35)8-6-18)27(37)33(26(20)36)15-17-3-4-22(31-14-17)25-2-1-9-39-25/h2-4,10-11,14,16,18-19H,1,5-9,12-13,15H2.

What are the key properties of 4-[6-(1,3-difluoropropan-2-yloxy)-3-[[6-(2,3-dihydrothiophen-5-yl)-3-pyridinyl]methyl]-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde?

4-[6-(1,3-difluoropropan-2-yloxy)-3-[[6-(2,3-dihydrothiophen-5-yl)-3-pyridinyl]methyl]-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde has a molecular weight of 560.60 g/mol, XLogP of 3.70, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(1,3-difluoropropan-2-yloxy)-3-[[6-(2,3-dihydrothiophen-5-yl)-3-pyridinyl]methyl]-7-fluoro-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde is sourced from PubChem (CID 88854725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).