2-[(1R,3S)-3-[7-(methylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyethanol

C15H24N6O2S — CID 134335687

IUPAC2-[(1R,3S)-3-[7-(methylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyethanol
SMILESCCCSc1nc(NC)c2nnn([C@H]3CC[C@@H](OCCO)C3)c2n1
InChIInChI=1S/C15H24N6O2S/c1-3-8-24-15-17-13(16-2)12-14(18-15)21(20-19-12)10-4-5-11(9-10)23-7-6-22/h10-11,22H,3-9H2,1-2H3,(H,16,17,18)/t10-,11+/m0/s1
InChIKeySTNYDVHIJIEZKB-WDEREUQCSA-N
MW352.46 g/mol
LogP1.87
Rot. Bonds8

About 2-[(1R,3S)-3-[7-(methylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyethanol

2-[(1R,3S)-3-[7-(methylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyethanol (PubChem CID 134335687) has the molecular formula C15H24N6O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is 2-[(1R,3S)-3-[7-(methylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyethanol.

Molecular Properties

Compound Name2-[(1R,3S)-3-[7-(methylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyethanol
PubChem CID134335687
Molecular FormulaC15H24N6O2S
Molecular Weight352.46 g/mol
Exact Mass352.17
IUPAC Name2-[(1R,3S)-3-[7-(methylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyethanol
SMILESCCCSc1nc(NC)c2nnn([C@H]3CC[C@@H](OCCO)C3)c2n1
InChIInChI=1S/C15H24N6O2S/c1-3-8-24-15-17-13(16-2)12-14(18-15)21(20-19-12)10-4-5-11(9-10)23-7-6-22/h10-11,22H,3-9H2,1-2H3,(H,16,17,18)/t10-,11+/m0/s1
InChIKeySTNYDVHIJIEZKB-WDEREUQCSA-N
XLogP1.87
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[3-[7-(2,3-dihydro-1H-inden-2-ylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyethanol
CID 123332573
2-[(1R,3S)-3-[amino-[5-amino-6-(methylamino)-2-propylsulfanylpyrimidin-4-yl]amino]cyclopentyl]oxyethanol
CID 126627085
N-(cyclopropylmethyl)-5-propylsulfanyl-3-[(1R,3R)-3-(2H-tetrazol-5-yl)cyclopentyl]triazolo[4,5-d]pyrimidin-7-amine
CID 69322525
(1S,2S,3S,6R)-3-(2-hydroxyethoxy)-6-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclohex-4-ene-1,2-diol
CID 24985835
(1S,2S,3S,4R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2,4-triol
CID 71607634
2-[(1S,4R)-4-[7-[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopent-2-en-1-yl]oxyethanol
CID 86291255
(1S)-2,3-dihydroxy-4-[7-(6-hydroxyhexylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1-carboxylic acid
CID 70114019
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-[[(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
(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
(1R,2R,3S,5R)-3-[5-butylsulfanyl-7-[(2-phenylcyclopropyl)amino]triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
CID 68728693
(1S,2R,3S,4R)-4-[7-(cyclopropylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentane-1-carboxamide
CID 20690441

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S)-3-[7-(methylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyethanol?
The IUPAC name of 2-[(1R,3S)-3-[7-(methylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyethanol (CID 134335687) is 2-[(1R,3S)-3-[7-(methylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyethanol.
What is the SMILES notation for 2-[(1R,3S)-3-[7-(methylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyethanol?
The canonical SMILES for 2-[(1R,3S)-3-[7-(methylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyethanol is CCCSc1nc(NC)c2nnn([C@H]3CC[C@@H](OCCO)C3)c2n1.
What is the InChIKey of 2-[(1R,3S)-3-[7-(methylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyethanol?
The InChIKey is STNYDVHIJIEZKB-WDEREUQCSA-N. The full InChI is InChI=1S/C15H24N6O2S/c1-3-8-24-15-17-13(16-2)12-14(18-15)21(20-19-12)10-4-5-11(9-10)23-7-6-22/h10-11,22H,3-9H2,1-2H3,(H,16,17,18)/t10-,11+/m0/s1.
What are the key properties of 2-[(1R,3S)-3-[7-(methylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyethanol?
2-[(1R,3S)-3-[7-(methylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyethanol has a molecular weight of 352.46 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S)-3-[7-(methylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyethanol is sourced from PubChem (CID 134335687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).