[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

C32H36F2N6O6S — CID 71609452

IUPAC[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
SMILESCCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@H]3C[C@H](OCCOCc4ccccc4OC(C)=O)[C@@H](O)[C@@H]3O)c2n1
InChIInChI=1S/C32H36F2N6O6S/c1-3-12-47-32-36-30(35-23-14-20(23)18-8-9-21(33)22(34)13-18)27-31(37-32)40(39-38-27)24-15-26(29(43)28(24)42)45-11-10-44-16-19-6-4-5-7-25(19)46-17(2)41/h4-9,13,20,23-24,26,28-29,42-43H,3,10-12,14-16H2,1-2H3,(H,35,36,37)/t20-,23+,24-,26-,28+,29+/m0/s1
InChIKeyIZKIYSVUUJGQGG-HFPPLKCXSA-N
MW670.74 g/mol
LogP4.16
Rot. Bonds14

About [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

[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 (PubChem CID 71609452) has the molecular formula C32H36F2N6O6S and a molecular weight of 670.74 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID71609452
Molecular FormulaC32H36F2N6O6S
Molecular Weight670.74 g/mol
Exact Mass670.24
IUPAC Name[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
SMILESCCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@H]3C[C@H](OCCOCc4ccccc4OC(C)=O)[C@@H](O)[C@@H]3O)c2n1
InChIInChI=1S/C32H36F2N6O6S/c1-3-12-47-32-36-30(35-23-14-20(23)18-8-9-21(33)22(34)13-18)27-31(37-32)40(39-38-27)24-15-26(29(43)28(24)42)45-11-10-44-16-19-6-4-5-7-25(19)46-17(2)41/h4-9,13,20,23-24,26,28-29,42-43H,3,10-12,14-16H2,1-2H3,(H,35,36,37)/t20-,23+,24-,26-,28+,29+/m0/s1
InChIKeyIZKIYSVUUJGQGG-HFPPLKCXSA-N
XLogP4.16
TPSA153.74 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.74
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
2-[4-[7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyacetic acid
CID 169451564
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
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
(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
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
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
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
(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
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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@H]3C[C@H](OCCOCc4ccccc4OC(C)=O)[C@@H](O)[C@@H]3O)c2n1.
What is the InChIKey of [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?
The InChIKey is IZKIYSVUUJGQGG-HFPPLKCXSA-N. The full InChI is InChI=1S/C32H36F2N6O6S/c1-3-12-47-32-36-30(35-23-14-20(23)18-8-9-21(33)22(34)13-18)27-31(37-32)40(39-38-27)24-15-26(29(43)28(24)42)45-11-10-44-16-19-6-4-5-7-25(19)46-17(2)41/h4-9,13,20,23-24,26,28-29,42-43H,3,10-12,14-16H2,1-2H3,(H,35,36,37)/t20-,23+,24-,26-,28+,29+/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 670.74 g/mol, XLogP of 4.16, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 71609452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).