2-[3-[7-(2,3-dihydro-1H-inden-2-ylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyethanol

C23H30N6O2S — CID 123332573

IUPAC2-[3-[7-(2,3-dihydro-1H-inden-2-ylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyethanol
SMILESCCCSc1nc(NC2Cc3ccccc3C2)c2nnn(C3CCC(OCCO)C3)c2n1
InChIInChI=1S/C23H30N6O2S/c1-2-11-32-23-25-21(24-17-12-15-5-3-4-6-16(15)13-17)20-22(26-23)29(28-27-20)18-7-8-19(14-18)31-10-9-30/h3-6,17-19,30H,2,7-14H2,1H3,(H,24,25,26)
InChIKeyYYZMMQBZLTYISK-UHFFFAOYSA-N
MW454.60 g/mol
LogP3.41
Rot. Bonds9

About 2-[3-[7-(2,3-dihydro-1H-inden-2-ylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyethanol

2-[3-[7-(2,3-dihydro-1H-inden-2-ylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyethanol (PubChem CID 123332573) has the molecular formula C23H30N6O2S and a molecular weight of 454.60 g/mol. Its IUPAC name is 2-[3-[7-(2,3-dihydro-1H-inden-2-ylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyethanol.

Molecular Properties

Compound Name2-[3-[7-(2,3-dihydro-1H-inden-2-ylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyethanol
PubChem CID123332573
Molecular FormulaC23H30N6O2S
Molecular Weight454.60 g/mol
Exact Mass454.22
IUPAC Name2-[3-[7-(2,3-dihydro-1H-inden-2-ylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyethanol
SMILESCCCSc1nc(NC2Cc3ccccc3C2)c2nnn(C3CCC(OCCO)C3)c2n1
InChIInChI=1S/C23H30N6O2S/c1-2-11-32-23-25-21(24-17-12-15-5-3-4-6-16(15)13-17)20-22(26-23)29(28-27-20)18-7-8-19(14-18)31-10-9-30/h3-6,17-19,30H,2,7-14H2,1H3,(H,24,25,26)
InChIKeyYYZMMQBZLTYISK-UHFFFAOYSA-N
XLogP3.41
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[7-(2,3-dihydro-1H-inden-2-ylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyethanol?
The IUPAC name of 2-[3-[7-(2,3-dihydro-1H-inden-2-ylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyethanol (CID 123332573) is 2-[3-[7-(2,3-dihydro-1H-inden-2-ylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyethanol.
What is the SMILES notation for 2-[3-[7-(2,3-dihydro-1H-inden-2-ylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyethanol?
The canonical SMILES for 2-[3-[7-(2,3-dihydro-1H-inden-2-ylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyethanol is CCCSc1nc(NC2Cc3ccccc3C2)c2nnn(C3CCC(OCCO)C3)c2n1.
What is the InChIKey of 2-[3-[7-(2,3-dihydro-1H-inden-2-ylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyethanol?
The InChIKey is YYZMMQBZLTYISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2S/c1-2-11-32-23-25-21(24-17-12-15-5-3-4-6-16(15)13-17)20-22(26-23)29(28-27-20)18-7-8-19(14-18)31-10-9-30/h3-6,17-19,30H,2,7-14H2,1H3,(H,24,25,26).
What are the key properties of 2-[3-[7-(2,3-dihydro-1H-inden-2-ylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyethanol?
2-[3-[7-(2,3-dihydro-1H-inden-2-ylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyethanol has a molecular weight of 454.60 g/mol, XLogP of 3.41, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[7-(2,3-dihydro-1H-inden-2-ylamino)-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyethanol is sourced from PubChem (CID 123332573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).