trans-(1R,3R)-3-[[3-[4-(2-hydroxyethoxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide

C19H22N6O3 — CID 161191473

IUPACtrans-(1R,3R)-3-[[3-[4-(2-hydroxyethoxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide
SMILESNC(=O)[C@@H]1CC[C@@H](Cc2ncc3nnn(-c4ccc(OCCO)cc4)c3n2)C1
InChIInChI=1S/C19H22N6O3/c20-18(27)13-2-1-12(9-13)10-17-21-11-16-19(22-17)25(24-23-16)14-3-5-15(6-4-14)28-8-7-26/h3-6,11-13,26H,1-2,7-10H2,(H2,20,27)/t12-,13-/m1/s1
InChIKeyUTTWRRKZCWXYIS-CHWSQXEVSA-N
MW382.42 g/mol
LogP1.03
Rot. Bonds7

About trans-(1R,3R)-3-[[3-[4-(2-hydroxyethoxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide

trans-(1R,3R)-3-[[3-[4-(2-hydroxyethoxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide (PubChem CID 161191473) has the molecular formula C19H22N6O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is trans-(1R,3R)-3-[[3-[4-(2-hydroxyethoxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[[3-[4-(2-hydroxyethoxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide
PubChem CID161191473
Molecular FormulaC19H22N6O3
Molecular Weight382.42 g/mol
Exact Mass382.18
IUPAC Nametrans-(1R,3R)-3-[[3-[4-(2-hydroxyethoxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide
SMILESNC(=O)[C@@H]1CC[C@@H](Cc2ncc3nnn(-c4ccc(OCCO)cc4)c3n2)C1
InChIInChI=1S/C19H22N6O3/c20-18(27)13-2-1-12(9-13)10-17-21-11-16-19(22-17)25(24-23-16)14-3-5-15(6-4-14)28-8-7-26/h3-6,11-13,26H,1-2,7-10H2,(H2,20,27)/t12-,13-/m1/s1
InChIKeyUTTWRRKZCWXYIS-CHWSQXEVSA-N
XLogP1.03
TPSA129.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

cis-(1R,3S)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxylic acid
CID 159578665
trans-(1R,3R)-3-[[3-[4-[1-(2-ethoxyethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide
CID 158701074
cis-(1S,3R)-3-[[3-(2-methyl-1,3-benzoxazol-6-yl)triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide
CID 158989053
trans-(1R,3R)-3-[[3-(5-iodo-2-pyridinyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide
CID 159717773
(1R)-3-[[[3-[4-[(2S)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]methyl]cyclopentane-1-carboxamide
CID 162565301
trans-(1R,3R)-3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
CID 90389644
(1R)-3-[[[3-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]methyl]cyclopentane-1-carboxamide
CID 144695282
trans-(1R,3R)-3-[[3-[4-(3-hydroxy-3-methoxypropoxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
CID 129109003
3-(4-methoxyphenyl)-5-[[1-(2-pyrrolidin-1-ylethyl)piperidin-4-yl]methyl]triazolo[4,5-d]pyrimidine
CID 152833129
trans-(1R,3R)-3-[[3-[4-(4-hydroxy-2-methylbutan-2-yl)oxyphenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
CID 90390270
tert-butyl (3R)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]pyrrolidine-1-carboxylate
CID 162046614
trans-(1R,3R)-3-[[3-(4-iodophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
CID 86279313

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[[3-[4-(2-hydroxyethoxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide?
The IUPAC name of trans-(1R,3R)-3-[[3-[4-(2-hydroxyethoxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide (CID 161191473) is trans-(1R,3R)-3-[[3-[4-(2-hydroxyethoxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1R,3R)-3-[[3-[4-(2-hydroxyethoxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1R,3R)-3-[[3-[4-(2-hydroxyethoxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide is NC(=O)[C@@H]1CC[C@@H](Cc2ncc3nnn(-c4ccc(OCCO)cc4)c3n2)C1.
What is the InChIKey of trans-(1R,3R)-3-[[3-[4-(2-hydroxyethoxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide?
The InChIKey is UTTWRRKZCWXYIS-CHWSQXEVSA-N. The full InChI is InChI=1S/C19H22N6O3/c20-18(27)13-2-1-12(9-13)10-17-21-11-16-19(22-17)25(24-23-16)14-3-5-15(6-4-14)28-8-7-26/h3-6,11-13,26H,1-2,7-10H2,(H2,20,27)/t12-,13-/m1/s1.
What are the key properties of trans-(1R,3R)-3-[[3-[4-(2-hydroxyethoxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide?
trans-(1R,3R)-3-[[3-[4-(2-hydroxyethoxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide has a molecular weight of 382.42 g/mol, XLogP of 1.03, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[[3-[4-(2-hydroxyethoxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 161191473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).