2-[4-[7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyacetic acid

C23H26F2N6O5S — CID 169451564

IUPAC2-[4-[7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyacetic acid
SMILESCCCSc1nc(NC2CC2c2ccc(F)c(F)c2)c2nnn(C3CC(OCC(=O)O)C(O)C3O)c2n1
InChIInChI=1S/C23H26F2N6O5S/c1-2-5-37-23-27-21(26-14-7-11(14)10-3-4-12(24)13(25)6-10)18-22(28-23)31(30-29-18)15-8-16(20(35)19(15)34)36-9-17(32)33/h3-4,6,11,14-16,19-20,34-35H,2,5,7-9H2,1H3,(H,32,33)(H,26,27,28)
InChIKeyZUZUQHAWWYLZRT-UHFFFAOYSA-N
MW536.56 g/mol
LogP2.11
Rot. Bonds10

About 2-[4-[7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyacetic acid

2-[4-[7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyacetic acid (PubChem CID 169451564) has the molecular formula C23H26F2N6O5S and a molecular weight of 536.56 g/mol. Its IUPAC name is 2-[4-[7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyacetic acid.

Molecular Properties

Compound Name2-[4-[7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyacetic acid
PubChem CID169451564
Molecular FormulaC23H26F2N6O5S
Molecular Weight536.56 g/mol
Exact Mass536.17
IUPAC Name2-[4-[7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyacetic acid
SMILESCCCSc1nc(NC2CC2c2ccc(F)c(F)c2)c2nnn(C3CC(OCC(=O)O)C(O)C3O)c2n1
InChIInChI=1S/C23H26F2N6O5S/c1-2-5-37-23-27-21(26-14-7-11(14)10-3-4-12(24)13(25)6-10)18-22(28-23)31(30-29-18)15-8-16(20(35)19(15)34)36-9-17(32)33/h3-4,6,11,14-16,19-20,34-35H,2,5,7-9H2,1H3,(H,32,33)(H,26,27,28)
InChIKeyZUZUQHAWWYLZRT-UHFFFAOYSA-N
XLogP2.11
TPSA155.51 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.56
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

ethyl 2-[4-[7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyacetate
CID 130205667
cis-(1S,2S)-3-(2,2-difluoroethoxy)-5-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol
CID 144529088
(1R,2R,3S,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
CID 151310992
methyl 2-[4-[7-[[2-(4-fluoro-3-phosphanylphenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyacetate
CID 123287061
4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol
CID 175726707
(1S,2S,3S,5R)-5-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-3-(2-hydroxyethoxy)-2-nitrosocyclopentan-1-ol
CID 138631030
2-[(1S,2S,3S,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyethyl (E)-3-phenylprop-2-enoate
CID 70687902
2-[(1R,2R,3R,4S)-2,3-dihydroxy-4-[7-[(2-phenylcyclopropyl)amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyacetamide
CID 90700733
(1R,2S,3R,4S)-4-[5-butylsulfanyl-7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol
CID 68715498
[2-[2-[(1S,2S,3R,4S)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyethoxymethyl]phenyl] acetate
CID 71609452
methyl 2-[[(3aR,4S,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetate
CID 126725596
(1R,2R,3S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2-fluoro-5-(2-hydroxypropan-2-yloxy)cyclopentan-1-ol
CID 71264479

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyacetic acid?
The IUPAC name of 2-[4-[7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyacetic acid (CID 169451564) is 2-[4-[7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyacetic acid.
What is the SMILES notation for 2-[4-[7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyacetic acid?
The canonical SMILES for 2-[4-[7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyacetic acid is CCCSc1nc(NC2CC2c2ccc(F)c(F)c2)c2nnn(C3CC(OCC(=O)O)C(O)C3O)c2n1.
What is the InChIKey of 2-[4-[7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyacetic acid?
The InChIKey is ZUZUQHAWWYLZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N6O5S/c1-2-5-37-23-27-21(26-14-7-11(14)10-3-4-12(24)13(25)6-10)18-22(28-23)31(30-29-18)15-8-16(20(35)19(15)34)36-9-17(32)33/h3-4,6,11,14-16,19-20,34-35H,2,5,7-9H2,1H3,(H,32,33)(H,26,27,28).
What are the key properties of 2-[4-[7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyacetic acid?
2-[4-[7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyacetic acid has a molecular weight of 536.56 g/mol, XLogP of 2.11, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyacetic acid is sourced from PubChem (CID 169451564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).