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

C25H25ClN4O3S — CID 178120964

IUPAC2-[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
SMILESO=C(O)Cc1ccc(Nc2nc(N3CCC(c4ccc(Cl)cc4)C3)nc3c2[S@](=O)CCC3)cc1
InChIInChI=1S/C25H25ClN4O3S/c26-19-7-5-17(6-8-19)18-11-12-30(15-18)25-28-21-2-1-13-34(33)23(21)24(29-25)27-20-9-3-16(4-10-20)14-22(31)32/h3-10,18H,1-2,11-15H2,(H,31,32)(H,27,28,29)/t18?,34-/m1/s1
InChIKeyHLPDPNYNQHGIQC-CSYNQOOBSA-N
MW497.02 g/mol
LogP4.55
Rot. Bonds6

About 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

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 (PubChem CID 178120964) has the molecular formula C25H25ClN4O3S and a molecular weight of 497.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID178120964
Molecular FormulaC25H25ClN4O3S
Molecular Weight497.02 g/mol
Exact Mass496.13
IUPAC Name2-[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
SMILESO=C(O)Cc1ccc(Nc2nc(N3CCC(c4ccc(Cl)cc4)C3)nc3c2[S@](=O)CCC3)cc1
InChIInChI=1S/C25H25ClN4O3S/c26-19-7-5-17(6-8-19)18-11-12-30(15-18)25-28-21-2-1-13-34(33)23(21)24(29-25)27-20-9-3-16(4-10-20)14-22(31)32/h3-10,18H,1-2,11-15H2,(H,31,32)(H,27,28,29)/t18?,34-/m1/s1
InChIKeyHLPDPNYNQHGIQC-CSYNQOOBSA-N
XLogP4.55
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.02
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
methyl 2-[4-[[(5R)-2-[(3R)-3-(N-methylanilino)pyrrolidin-1-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetate
CID 178120933
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
2-[4-[[2-(3-chlorophenyl)-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid
CID 156543992
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-[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-[[(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
[1-[[2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176866638
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
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
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)Cc1ccc(Nc2nc(N3CCC(c4ccc(Cl)cc4)C3)nc3c2[S@](=O)CCC3)cc1.
What is the InChIKey of 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?
The InChIKey is HLPDPNYNQHGIQC-CSYNQOOBSA-N. The full InChI is InChI=1S/C25H25ClN4O3S/c26-19-7-5-17(6-8-19)18-11-12-30(15-18)25-28-21-2-1-13-34(33)23(21)24(29-25)27-20-9-3-16(4-10-20)14-22(31)32/h3-10,18H,1-2,11-15H2,(H,31,32)(H,27,28,29)/t18?,34-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 497.02 g/mol, XLogP of 4.55, 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-[3-(4-chlorophenyl)pyrrolidin-1-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 178120964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).