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

C26H26ClFN4O3S — CID 178120870

IUPAC2-[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
SMILESO=C(O)Cc1ccc(Nc2nc(N3CCC(c4ccc(Cl)cc4)CC3)nc3c2[S@](=O)CCC3)c(F)c1
InChIInChI=1S/C26H26ClFN4O3S/c27-19-6-4-17(5-7-19)18-9-11-32(12-10-18)26-30-22-2-1-13-36(35)24(22)25(31-26)29-21-8-3-16(14-20(21)28)15-23(33)34/h3-8,14,18H,1-2,9-13,15H2,(H,33,34)(H,29,30,31)/t36-/m1/s1
InChIKeyPHSNLMMXJIZHDT-PSXMRANNSA-N
MW529.04 g/mol
LogP5.08
Rot. Bonds6

About 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

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 (PubChem CID 178120870) has the molecular formula C26H26ClFN4O3S and a molecular weight of 529.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID178120870
Molecular FormulaC26H26ClFN4O3S
Molecular Weight529.04 g/mol
Exact Mass528.14
IUPAC Name2-[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
SMILESO=C(O)Cc1ccc(Nc2nc(N3CCC(c4ccc(Cl)cc4)CC3)nc3c2[S@](=O)CCC3)c(F)c1
InChIInChI=1S/C26H26ClFN4O3S/c27-19-6-4-17(5-7-19)18-9-11-32(12-10-18)26-30-22-2-1-13-36(35)24(22)25(31-26)29-21-8-3-16(14-20(21)28)15-23(33)34/h3-8,14,18H,1-2,9-13,15H2,(H,33,34)(H,29,30,31)/t36-/m1/s1
InChIKeyPHSNLMMXJIZHDT-PSXMRANNSA-N
XLogP5.08
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.04
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
methyl 2-[4-[[(5R)-2-[1-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-4-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]acetate
CID 178120806
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
1-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-(4-fluorophenyl)-2-methylpropan-2-ol
CID 25266044
[1-[[2-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)piperidin-1-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176867136
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
[1-[[2-[4-(2,3-dihydro-1H-inden-5-yl)piperidin-1-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176868149
tert-butyl N-[(1S,2S)-2-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]carbamate
CID 90221638
2-chloro-N-(3-fluorophenyl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;N-(3-fluorophenyl)-5-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;methane
CID 159404771
[1-[[(5S)-2-[5-(4-chlorophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176868200
2-[4-[[2-[2-(4-chlorophenyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid
CID 172653118
methyl 2-[4-[[(5R)-2-[8-(4-chlorophenyl)-2,8-diazaspiro[4.5]decan-2-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetate
CID 178121031

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)Cc1ccc(Nc2nc(N3CCC(c4ccc(Cl)cc4)CC3)nc3c2[S@](=O)CCC3)c(F)c1.
What is the InChIKey of 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?
The InChIKey is PHSNLMMXJIZHDT-PSXMRANNSA-N. The full InChI is InChI=1S/C26H26ClFN4O3S/c27-19-6-4-17(5-7-19)18-9-11-32(12-10-18)26-30-22-2-1-13-36(35)24(22)25(31-26)29-21-8-3-16(14-20(21)28)15-23(33)34/h3-8,14,18H,1-2,9-13,15H2,(H,33,34)(H,29,30,31)/t36-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 529.04 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178120870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).