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

C26H33FN6O4S — CID 123519556

IUPAC2-[[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
SMILESCCCSc1nc(NC2CC2c2ccc(F)cc2)c2nnn(C3CC(OCCO)C4OC(C)(C)OC43)c2n1
InChIInChI=1S/C26H33FN6O4S/c1-4-11-38-25-29-23(28-17-12-16(17)14-5-7-15(27)8-6-14)20-24(30-25)33(32-31-20)18-13-19(35-10-9-34)22-21(18)36-26(2,3)37-22/h5-8,16-19,21-22,34H,4,9-13H2,1-3H3,(H,28,29,30)
InChIKeyDSMPJEIUCDXVOG-UHFFFAOYSA-N
MW544.65 g/mol
LogP3.67
Rot. Bonds10

About 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

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 (PubChem CID 123519556) has the molecular formula C26H33FN6O4S and a molecular weight of 544.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID123519556
Molecular FormulaC26H33FN6O4S
Molecular Weight544.65 g/mol
Exact Mass544.23
IUPAC Name2-[[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
SMILESCCCSc1nc(NC2CC2c2ccc(F)cc2)c2nnn(C3CC(OCCO)C4OC(C)(C)OC43)c2n1
InChIInChI=1S/C26H33FN6O4S/c1-4-11-38-25-29-23(28-17-12-16(17)14-5-7-15(27)8-6-14)20-24(30-25)33(32-31-20)18-13-19(35-10-9-34)22-21(18)36-26(2,3)37-22/h5-8,16-19,21-22,34H,4,9-13H2,1-3H3,(H,28,29,30)
InChIKeyDSMPJEIUCDXVOG-UHFFFAOYSA-N
XLogP3.67
TPSA116.44 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.65
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-[[(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
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
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
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
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
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
(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-[[(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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCSc1nc(NC2CC2c2ccc(F)cc2)c2nnn(C3CC(OCCO)C4OC(C)(C)OC43)c2n1.
What is the InChIKey of 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?
The InChIKey is DSMPJEIUCDXVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN6O4S/c1-4-11-38-25-29-23(28-17-12-16(17)14-5-7-15(27)8-6-14)20-24(30-25)33(32-31-20)18-13-19(35-10-9-34)22-21(18)36-26(2,3)37-22/h5-8,16-19,21-22,34H,4,9-13H2,1-3H3,(H,28,29,30).
What are the key properties of 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?
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 has a molecular weight of 544.65 g/mol, XLogP of 3.67, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123519556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).