2-[4-[[2-[4-(4-fluorophenyl)piperidin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid

C26H27FN4O4S — CID 178121004

IUPAC2-[4-[[2-[4-(4-fluorophenyl)piperidin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Nc2nc(N3CCC(c4ccc(F)cc4)CC3)nc3c2S(=O)(=O)CCC3)cc1
InChIInChI=1S/C26H27FN4O4S/c27-20-7-5-18(6-8-20)19-11-13-31(14-12-19)26-29-22-2-1-15-36(34,35)24(22)25(30-26)28-21-9-3-17(4-10-21)16-23(32)33/h3-10,19H,1-2,11-16H2,(H,32,33)(H,28,29,30)
InChIKeyYDYYWXDIVBIXAI-UHFFFAOYSA-N
MW510.59 g/mol
LogP4.09
Rot. Bonds6

About 2-[4-[[2-[4-(4-fluorophenyl)piperidin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid

2-[4-[[2-[4-(4-fluorophenyl)piperidin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid (PubChem CID 178121004) has the molecular formula C26H27FN4O4S and a molecular weight of 510.59 g/mol. Its IUPAC name is 2-[4-[[2-[4-(4-fluorophenyl)piperidin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-[4-(4-fluorophenyl)piperidin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid
PubChem CID178121004
Molecular FormulaC26H27FN4O4S
Molecular Weight510.59 g/mol
Exact Mass510.17
IUPAC Name2-[4-[[2-[4-(4-fluorophenyl)piperidin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Nc2nc(N3CCC(c4ccc(F)cc4)CC3)nc3c2S(=O)(=O)CCC3)cc1
InChIInChI=1S/C26H27FN4O4S/c27-20-7-5-18(6-8-20)19-11-13-31(14-12-19)26-29-22-2-1-15-36(34,35)24(22)25(30-26)28-21-9-3-17(4-10-21)16-23(32)33/h3-10,19H,1-2,11-16H2,(H,32,33)(H,28,29,30)
InChIKeyYDYYWXDIVBIXAI-UHFFFAOYSA-N
XLogP4.09
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[2-[4-(4-fluorophenyl)piperidin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid with MolForge

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Related Compounds

2-[4-[[2-[4-(3-fluorophenyl)piperidin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid
CID 178120919
2-[4-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-methylacetamide
CID 178121001
2-[3-fluoro-4-[[2-(4-morpholin-4-ylpiperidin-1-yl)-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid
CID 178120788
2-[4-[[(5R)-2-[3-(4-chlorophenyl)pyrrolidin-1-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid
CID 178120964
2-[4-[[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]-N-methylacetamide
CID 178120968
2-[4-[[(5R)-2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]acetic acid
CID 178120870
2-[4-[[2-[4-(2,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]acetic acid
CID 178120836
2-[4-[(2-cyclopentyl-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]ethanol
CID 90111655
methyl 2-[4-[(2-chloro-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetate
CID 178121018
ethyl 2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetate
CID 71625094
2-[4-[[4-(cyclohexylmethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetic acid
CID 167433474
2-(4-cycloheptylphenyl)acetic acid
CID 21484425

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[4-(4-fluorophenyl)piperidin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[2-[4-(4-fluorophenyl)piperidin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid (CID 178121004) is 2-[4-[[2-[4-(4-fluorophenyl)piperidin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[2-[4-(4-fluorophenyl)piperidin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[2-[4-(4-fluorophenyl)piperidin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid is O=C(O)Cc1ccc(Nc2nc(N3CCC(c4ccc(F)cc4)CC3)nc3c2S(=O)(=O)CCC3)cc1.
What is the InChIKey of 2-[4-[[2-[4-(4-fluorophenyl)piperidin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid?
The InChIKey is YDYYWXDIVBIXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O4S/c27-20-7-5-18(6-8-20)19-11-13-31(14-12-19)26-29-22-2-1-15-36(34,35)24(22)25(30-26)28-21-9-3-17(4-10-21)16-23(32)33/h3-10,19H,1-2,11-16H2,(H,32,33)(H,28,29,30).
What are the key properties of 2-[4-[[2-[4-(4-fluorophenyl)piperidin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid?
2-[4-[[2-[4-(4-fluorophenyl)piperidin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid has a molecular weight of 510.59 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[4-(4-fluorophenyl)piperidin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 178121004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).