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

C25H30F2N6O5S — CID 130205667

IUPACethyl 2-[4-[7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyacetate
SMILESCCCSc1nc(NC2CC2c2ccc(F)c(F)c2)c2nnn(C3CC(OCC(=O)OCC)C(O)C3O)c2n1
InChIInChI=1S/C25H30F2N6O5S/c1-3-7-39-25-29-23(28-16-9-13(16)12-5-6-14(26)15(27)8-12)20-24(30-25)33(32-31-20)17-10-18(22(36)21(17)35)38-11-19(34)37-4-2/h5-6,8,13,16-18,21-22,35-36H,3-4,7,9-11H2,1-2H3,(H,28,29,30)
InChIKeyDEYVMTYZEDCXPQ-UHFFFAOYSA-N
MW564.62 g/mol
LogP2.58
Rot. Bonds11

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

ethyl 2-[4-[7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyacetate (PubChem CID 130205667) has the molecular formula C25H30F2N6O5S and a molecular weight of 564.62 g/mol. Its IUPAC name is ethyl 2-[4-[7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[4-[7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyacetate
PubChem CID130205667
Molecular FormulaC25H30F2N6O5S
Molecular Weight564.62 g/mol
Exact Mass564.20
IUPAC Nameethyl 2-[4-[7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyacetate
SMILESCCCSc1nc(NC2CC2c2ccc(F)c(F)c2)c2nnn(C3CC(OCC(=O)OCC)C(O)C3O)c2n1
InChIInChI=1S/C25H30F2N6O5S/c1-3-7-39-25-29-23(28-16-9-13(16)12-5-6-14(26)15(27)8-12)20-24(30-25)33(32-31-20)17-10-18(22(36)21(17)35)38-11-19(34)37-4-2/h5-6,8,13,16-18,21-22,35-36H,3-4,7,9-11H2,1-2H3,(H,28,29,30)
InChIKeyDEYVMTYZEDCXPQ-UHFFFAOYSA-N
XLogP2.58
TPSA144.51 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.62
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze ethyl 2-[4-[7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyacetate with MolForge

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Related Compounds

2-[4-[7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyacetic acid
CID 169451564
ethyl 2-[[(3aR,4S,6R,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 144950135
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
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
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
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
(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
ethyl 2-[2-[[(3aR,4S,6R,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]ethoxy]acetate
CID 72947271
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
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,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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyacetate?
The IUPAC name of ethyl 2-[4-[7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyacetate (CID 130205667) is ethyl 2-[4-[7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyacetate.
What is the SMILES notation for ethyl 2-[4-[7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyacetate?
The canonical SMILES for ethyl 2-[4-[7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyacetate is CCCSc1nc(NC2CC2c2ccc(F)c(F)c2)c2nnn(C3CC(OCC(=O)OCC)C(O)C3O)c2n1.
What is the InChIKey of ethyl 2-[4-[7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyacetate?
The InChIKey is DEYVMTYZEDCXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N6O5S/c1-3-7-39-25-29-23(28-16-9-13(16)12-5-6-14(26)15(27)8-12)20-24(30-25)33(32-31-20)17-10-18(22(36)21(17)35)38-11-19(34)37-4-2/h5-6,8,13,16-18,21-22,35-36H,3-4,7,9-11H2,1-2H3,(H,28,29,30).
What are the key properties of ethyl 2-[4-[7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyacetate?
ethyl 2-[4-[7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyacetate has a molecular weight of 564.62 g/mol, XLogP of 2.58, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyacetate is sourced from PubChem (CID 130205667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).