8-[7-[4-[difluoro-(2-fluoro-3-propan-2-ylphenyl)methyl]piperidin-1-yl]-6-hydroxy-6-methylheptyl]-4-methyl-6-(1-methylidene-1-oxothian-4-yl)pyrido[2,3-d]pyrimidin-7-one

C37H51F3N4O3S — CID 169254539

IUPAC8-[7-[4-[difluoro-(2-fluoro-3-propan-2-ylphenyl)methyl]piperidin-1-yl]-6-hydroxy-6-methylheptyl]-4-methyl-6-(1-methylidene-1-oxothian-4-yl)pyrido[2,3-d]pyrimidin-7-one
SMILESC=S1(=O)CCC(c2cc3c(C)ncnc3n(CCCCCC(C)(O)CN3CCC(C(F)(F)c4cccc(C(C)C)c4F)CC3)c2=O)CC1
InChIInChI=1S/C37H51F3N4O3S/c1-25(2)29-10-9-11-32(33(29)38)37(39,40)28-12-18-43(19-13-28)23-36(4,46)16-7-6-8-17-44-34-30(26(3)41-24-42-34)22-31(35(44)45)27-14-20-48(5,47)21-15-27/h9-11,22,24-25,27-28,46H,5-8,12-21,23H2,1-4H3
InChIKeyQMLQLYTVAARXCK-UHFFFAOYSA-N
MW688.90 g/mol
LogP6.77
Rot. Bonds12

About 8-[7-[4-[difluoro-(2-fluoro-3-propan-2-ylphenyl)methyl]piperidin-1-yl]-6-hydroxy-6-methylheptyl]-4-methyl-6-(1-methylidene-1-oxothian-4-yl)pyrido[2,3-d]pyrimidin-7-one

8-[7-[4-[difluoro-(2-fluoro-3-propan-2-ylphenyl)methyl]piperidin-1-yl]-6-hydroxy-6-methylheptyl]-4-methyl-6-(1-methylidene-1-oxothian-4-yl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 169254539) has the molecular formula C37H51F3N4O3S and a molecular weight of 688.90 g/mol. Its IUPAC name is 8-[7-[4-[difluoro-(2-fluoro-3-propan-2-ylphenyl)methyl]piperidin-1-yl]-6-hydroxy-6-methylheptyl]-4-methyl-6-(1-methylidene-1-oxothian-4-yl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-[7-[4-[difluoro-(2-fluoro-3-propan-2-ylphenyl)methyl]piperidin-1-yl]-6-hydroxy-6-methylheptyl]-4-methyl-6-(1-methylidene-1-oxothian-4-yl)pyrido[2,3-d]pyrimidin-7-one
PubChem CID169254539
Molecular FormulaC37H51F3N4O3S
Molecular Weight688.90 g/mol
Exact Mass688.36
IUPAC Name8-[7-[4-[difluoro-(2-fluoro-3-propan-2-ylphenyl)methyl]piperidin-1-yl]-6-hydroxy-6-methylheptyl]-4-methyl-6-(1-methylidene-1-oxothian-4-yl)pyrido[2,3-d]pyrimidin-7-one
SMILESC=S1(=O)CCC(c2cc3c(C)ncnc3n(CCCCCC(C)(O)CN3CCC(C(F)(F)c4cccc(C(C)C)c4F)CC3)c2=O)CC1
InChIInChI=1S/C37H51F3N4O3S/c1-25(2)29-10-9-11-32(33(29)38)37(39,40)28-12-18-43(19-13-28)23-36(4,46)16-7-6-8-17-44-34-30(26(3)41-24-42-34)22-31(35(44)45)27-14-20-48(5,47)21-15-27/h9-11,22,24-25,27-28,46H,5-8,12-21,23H2,1-4H3
InChIKeyQMLQLYTVAARXCK-UHFFFAOYSA-N
XLogP6.77
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.90
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-[1-[[8-[6-(1,3-dioxolan-2-yl)hexyl]-6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]piperidine-1-carboxylic acid
CID 170308212
7-[4-[1-[3-[difluoro(piperidin-4-yl)methyl]-2-fluorophenyl]ethylamino]-6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]heptanal
CID 170309843
4-[[(1R)-1-[3-[difluoro-(1-prop-2-enylpiperidin-4-yl)methyl]phenyl]ethyl]amino]-6-(1,1-dioxothian-4-yl)-8-hex-5-enyl-2-methylpyrido[2,3-d]pyrimidin-7-one
CID 169313870
4-[2-[3-[(1R)-1-[[6-(4-cyano-1,1-dioxothian-4-yl)-8-[5-(1,3-dioxolan-2-yl)pentyl]-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-2,2-difluoroethyl]piperidine-1-carboxylic acid
CID 170308179
4-[3-[3-[(1R)-1-[[6-(1,1-dioxothian-4-yl)-7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]-2-fluorophenyl]-3,3-difluoropropyl]piperidine-1-carboxylic acid
CID 170308053
4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-[1-(2-hydroxyacetyl)piperidin-4-yl]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 165407608
tert-butyl 3-[2-[3-[(1R)-1-[[6-(1,1-dioxothian-4-yl)-7-oxo-8-[3-(4-oxobutoxy)propyl]pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-2,2-difluoroethyl]azetidine-1-carboxylate
CID 169313834
tert-butyl 4-[[3-[(1R)-1-[[7-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methyl-5-octoxy-4-oxopyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-fluorophenyl]-difluoromethyl]piperidine-1-carboxylate
CID 174192511
4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]-2-methylbutyl]-8-methyl-6-(3-methyl-1,1-dioxothian-4-yl)pyrido[2,3-d]pyrimidin-7-one
CID 162763099
4-[2-[3-[difluoro-(1-prop-2-enylpiperidin-4-yl)methyl]phenyl]ethylamino]-8-hex-5-enyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-7-one
CID 170308166
6-(1,1-dioxothian-4-yl)-8-(8-hydroxyoctyl)-4-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one;einsteinium
CID 169313864
tert-butyl 4-[[3-[(1R)-1-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-8-(6-methoxy-7-oxoheptyl)-7-oxopyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-difluoromethyl]piperidine-1-carboxylate
CID 170936216

Frequently Asked Questions

What is the IUPAC name of 8-[7-[4-[difluoro-(2-fluoro-3-propan-2-ylphenyl)methyl]piperidin-1-yl]-6-hydroxy-6-methylheptyl]-4-methyl-6-(1-methylidene-1-oxothian-4-yl)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-[7-[4-[difluoro-(2-fluoro-3-propan-2-ylphenyl)methyl]piperidin-1-yl]-6-hydroxy-6-methylheptyl]-4-methyl-6-(1-methylidene-1-oxothian-4-yl)pyrido[2,3-d]pyrimidin-7-one (CID 169254539) is 8-[7-[4-[difluoro-(2-fluoro-3-propan-2-ylphenyl)methyl]piperidin-1-yl]-6-hydroxy-6-methylheptyl]-4-methyl-6-(1-methylidene-1-oxothian-4-yl)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-[7-[4-[difluoro-(2-fluoro-3-propan-2-ylphenyl)methyl]piperidin-1-yl]-6-hydroxy-6-methylheptyl]-4-methyl-6-(1-methylidene-1-oxothian-4-yl)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-[7-[4-[difluoro-(2-fluoro-3-propan-2-ylphenyl)methyl]piperidin-1-yl]-6-hydroxy-6-methylheptyl]-4-methyl-6-(1-methylidene-1-oxothian-4-yl)pyrido[2,3-d]pyrimidin-7-one is C=S1(=O)CCC(c2cc3c(C)ncnc3n(CCCCCC(C)(O)CN3CCC(C(F)(F)c4cccc(C(C)C)c4F)CC3)c2=O)CC1.
What is the InChIKey of 8-[7-[4-[difluoro-(2-fluoro-3-propan-2-ylphenyl)methyl]piperidin-1-yl]-6-hydroxy-6-methylheptyl]-4-methyl-6-(1-methylidene-1-oxothian-4-yl)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is QMLQLYTVAARXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51F3N4O3S/c1-25(2)29-10-9-11-32(33(29)38)37(39,40)28-12-18-43(19-13-28)23-36(4,46)16-7-6-8-17-44-34-30(26(3)41-24-42-34)22-31(35(44)45)27-14-20-48(5,47)21-15-27/h9-11,22,24-25,27-28,46H,5-8,12-21,23H2,1-4H3.
What are the key properties of 8-[7-[4-[difluoro-(2-fluoro-3-propan-2-ylphenyl)methyl]piperidin-1-yl]-6-hydroxy-6-methylheptyl]-4-methyl-6-(1-methylidene-1-oxothian-4-yl)pyrido[2,3-d]pyrimidin-7-one?
8-[7-[4-[difluoro-(2-fluoro-3-propan-2-ylphenyl)methyl]piperidin-1-yl]-6-hydroxy-6-methylheptyl]-4-methyl-6-(1-methylidene-1-oxothian-4-yl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 688.90 g/mol, XLogP of 6.77, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[7-[4-[difluoro-(2-fluoro-3-propan-2-ylphenyl)methyl]piperidin-1-yl]-6-hydroxy-6-methylheptyl]-4-methyl-6-(1-methylidene-1-oxothian-4-yl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 169254539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).