4-[3-[4-[[3-[difluoro(piperidin-4-yl)methyl]-2-fluorophenyl]methylamino]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]propoxy]butanal

C31H39F3N6O5S — CID 169254655

About 4-[3-[4-[[3-[difluoro(piperidin-4-yl)methyl]-2-fluorophenyl]methylamino]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]propoxy]butanal

4-[3-[4-[[3-[difluoro(piperidin-4-yl)methyl]-2-fluorophenyl]methylamino]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]propoxy]butanal (PubChem CID 169254655) has the molecular formula C31H39F3N6O5S and a molecular weight of 664.75 g/mol. Its IUPAC name is 4-[3-[4-[[3-[difluoro(piperidin-4-yl)methyl]-2-fluorophenyl]methylamino]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]propoxy]butanal.

Molecular Properties

• Compound Name: 4-[3-[4-[[3-[difluoro(piperidin-4-yl)methyl]-2-fluorophenyl]methylamino]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]propoxy]butanal
• PubChem CID: 169254655
• Molecular Formula: C31H39F3N6O5S
• Molecular Weight: 664.75 g/mol
• Exact Mass: 664.27
• IUPAC Name: 4-[3-[4-[[3-[difluoro(piperidin-4-yl)methyl]-2-fluorophenyl]methylamino]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]propoxy]butanal
• SMILES: O=CCCCOCCCn1c(=O)c(N2CCS(=O)(=O)CC2)cc2c(NCc3cccc(C(F)(F)C4CCNCC4)c3F)ncnc21
• InChI: InChI=1S/C31H39F3N6O5S/c32-27-22(5-3-6-25(27)31(33,34)23-7-9-35-10-8-23)20-36-28-24-19-26(39-12-17-46(43,44)18-13-39)30(42)40(29(24)38-21-37-28)11-4-16-45-15-2-1-14-41/h3,5-6,14,19,21,23,35H,1-2,4,7-13,15-18,20H2,(H,36,37,38)
• InChIKey: TZIQSRONHUMOHP-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 135.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.75
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[[3-[difluoro(piperidin-4-yl)methyl]-2-fluorophenyl]methylamino]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]propoxy]butanal?

The IUPAC name of 4-[3-[4-[[3-[difluoro(piperidin-4-yl)methyl]-2-fluorophenyl]methylamino]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]propoxy]butanal (CID 169254655) is 4-[3-[4-[[3-[difluoro(piperidin-4-yl)methyl]-2-fluorophenyl]methylamino]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]propoxy]butanal.

What is the SMILES notation for 4-[3-[4-[[3-[difluoro(piperidin-4-yl)methyl]-2-fluorophenyl]methylamino]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]propoxy]butanal?

The canonical SMILES for 4-[3-[4-[[3-[difluoro(piperidin-4-yl)methyl]-2-fluorophenyl]methylamino]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]propoxy]butanal is O=CCCCOCCCn1c(=O)c(N2CCS(=O)(=O)CC2)cc2c(NCc3cccc(C(F)(F)C4CCNCC4)c3F)ncnc21.

What is the InChIKey of 4-[3-[4-[[3-[difluoro(piperidin-4-yl)methyl]-2-fluorophenyl]methylamino]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]propoxy]butanal?

The InChIKey is TZIQSRONHUMOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3N6O5S/c32-27-22(5-3-6-25(27)31(33,34)23-7-9-35-10-8-23)20-36-28-24-19-26(39-12-17-46(43,44)18-13-39)30(42)40(29(24)38-21-37-28)11-4-16-45-15-2-1-14-41/h3,5-6,14,19,21,23,35H,1-2,4,7-13,15-18,20H2,(H,36,37,38).

What are the key properties of 4-[3-[4-[[3-[difluoro(piperidin-4-yl)methyl]-2-fluorophenyl]methylamino]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]propoxy]butanal?

4-[3-[4-[[3-[difluoro(piperidin-4-yl)methyl]-2-fluorophenyl]methylamino]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]propoxy]butanal has a molecular weight of 664.75 g/mol, XLogP of 3.25, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[[3-[difluoro(piperidin-4-yl)methyl]-2-fluorophenyl]methylamino]-6-(1,1-dioxo-1,4-thiazinan-4-yl)-7-oxopyrido[2,3-d]pyrimidin-8-yl]propoxy]butanal is sourced from PubChem (CID 169254655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).