2-[[(4R,6R)-6-[7-[(4-fluorophenyl)methylamino]-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]ethanol

C24H31FN6O4S — CID 175270029

IUPAC2-[[(4R,6R)-6-[7-[(4-fluorophenyl)methylamino]-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]ethanol
SMILESCCCSc1nc(NCc2ccc(F)cc2)c2nnn([C@@H]3C[C@@H](OCCO)C4OC(C)(C)OC43)c2n1
InChIInChI=1S/C24H31FN6O4S/c1-4-11-36-23-27-21(26-13-14-5-7-15(25)8-6-14)18-22(28-23)31(30-29-18)16-12-17(33-10-9-32)20-19(16)34-24(2,3)35-20/h5-8,16-17,19-20,32H,4,9-13H2,1-3H3,(H,26,27,28)/t16-,17-,19?,20?/m1/s1
InChIKeyQNYAUOFXYVTFLW-NXMBOHNASA-N
MW518.62 g/mol
LogP3.32
Rot. Bonds10

About 2-[[(4R,6R)-6-[7-[(4-fluorophenyl)methylamino]-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]ethanol

2-[[(4R,6R)-6-[7-[(4-fluorophenyl)methylamino]-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]ethanol (PubChem CID 175270029) has the molecular formula C24H31FN6O4S and a molecular weight of 518.62 g/mol. Its IUPAC name is 2-[[(4R,6R)-6-[7-[(4-fluorophenyl)methylamino]-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]ethanol.

Molecular Properties

Compound Name2-[[(4R,6R)-6-[7-[(4-fluorophenyl)methylamino]-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]ethanol
PubChem CID175270029
Molecular FormulaC24H31FN6O4S
Molecular Weight518.62 g/mol
Exact Mass518.21
IUPAC Name2-[[(4R,6R)-6-[7-[(4-fluorophenyl)methylamino]-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]ethanol
SMILESCCCSc1nc(NCc2ccc(F)cc2)c2nnn([C@@H]3C[C@@H](OCCO)C4OC(C)(C)OC43)c2n1
InChIInChI=1S/C24H31FN6O4S/c1-4-11-36-23-27-21(26-13-14-5-7-15(25)8-6-14)18-22(28-23)31(30-29-18)16-12-17(33-10-9-32)20-19(16)34-24(2,3)35-20/h5-8,16-17,19-20,32H,4,9-13H2,1-3H3,(H,26,27,28)/t16-,17-,19?,20?/m1/s1
InChIKeyQNYAUOFXYVTFLW-NXMBOHNASA-N
XLogP3.32
TPSA116.44 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.62
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[[(4R,6R)-6-[7-[(4-fluorophenyl)methylamino]-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]ethanol with MolForge

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Launch Full Analysis

Related Compounds

2-[[6-[7-[[2-(4-fluorophenyl)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]ethanol
CID 123519556
2-[[(3aR,4S,6R,6aS)-6-(7-chloro-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]ethanol
CID 21035774
2-[[(3aR,4S,6R,6aS)-6-[7-[[2-(4-bromo-3-fluorophenyl)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]ethanol
CID 164766450
3-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-propoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine
CID 121380436
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]-1,1,2,2-tetradeuterioethanol
CID 89254191
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
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
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
3-[(3aR,4S,6R,6aS)-4-(2-azidoethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N-[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine
CID 169437087
N-[2-(3,4-difluorophenyl)cyclopropyl]-3-[4-(2,2-dimethoxyethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine
CID 123467566
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]-N,N-diphenylacetamide
CID 118626508
[4-[7-(3,3-dimethylbutylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
CID 18924939

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R,6R)-6-[7-[(4-fluorophenyl)methylamino]-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]ethanol?
The IUPAC name of 2-[[(4R,6R)-6-[7-[(4-fluorophenyl)methylamino]-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]ethanol (CID 175270029) is 2-[[(4R,6R)-6-[7-[(4-fluorophenyl)methylamino]-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]ethanol.
What is the SMILES notation for 2-[[(4R,6R)-6-[7-[(4-fluorophenyl)methylamino]-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]ethanol?
The canonical SMILES for 2-[[(4R,6R)-6-[7-[(4-fluorophenyl)methylamino]-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]ethanol is CCCSc1nc(NCc2ccc(F)cc2)c2nnn([C@@H]3C[C@@H](OCCO)C4OC(C)(C)OC43)c2n1.
What is the InChIKey of 2-[[(4R,6R)-6-[7-[(4-fluorophenyl)methylamino]-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]ethanol?
The InChIKey is QNYAUOFXYVTFLW-NXMBOHNASA-N. The full InChI is InChI=1S/C24H31FN6O4S/c1-4-11-36-23-27-21(26-13-14-5-7-15(25)8-6-14)18-22(28-23)31(30-29-18)16-12-17(33-10-9-32)20-19(16)34-24(2,3)35-20/h5-8,16-17,19-20,32H,4,9-13H2,1-3H3,(H,26,27,28)/t16-,17-,19?,20?/m1/s1.
What are the key properties of 2-[[(4R,6R)-6-[7-[(4-fluorophenyl)methylamino]-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]ethanol?
2-[[(4R,6R)-6-[7-[(4-fluorophenyl)methylamino]-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]ethanol has a molecular weight of 518.62 g/mol, XLogP of 3.32, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4R,6R)-6-[7-[(4-fluorophenyl)methylamino]-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]ethanol is sourced from PubChem (CID 175270029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).