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

C16H16IN7O — CID 159717773

IUPACtrans-(1R,3R)-3-[[3-(5-iodo-2-pyridinyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide
SMILESNC(=O)[C@@H]1CC[C@@H](Cc2ncc3nnn(-c4ccc(I)cn4)c3n2)C1
InChIInChI=1S/C16H16IN7O/c17-11-3-4-14(20-7-11)24-16-12(22-23-24)8-19-13(21-16)6-9-1-2-10(5-9)15(18)25/h3-4,7-10H,1-2,5-6H2,(H2,18,25)/t9-,10-/m1/s1
InChIKeyMZQNTESEOMRJJF-NXEZZACHSA-N
MW449.26 g/mol
LogP1.65
Rot. Bonds4

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

trans-(1R,3R)-3-[[3-(5-iodo-2-pyridinyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide (PubChem CID 159717773) has the molecular formula C16H16IN7O and a molecular weight of 449.26 g/mol. Its IUPAC name is trans-(1R,3R)-3-[[3-(5-iodo-2-pyridinyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[[3-(5-iodo-2-pyridinyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide
PubChem CID159717773
Molecular FormulaC16H16IN7O
Molecular Weight449.26 g/mol
Exact Mass449.05
IUPAC Nametrans-(1R,3R)-3-[[3-(5-iodo-2-pyridinyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide
SMILESNC(=O)[C@@H]1CC[C@@H](Cc2ncc3nnn(-c4ccc(I)cn4)c3n2)C1
InChIInChI=1S/C16H16IN7O/c17-11-3-4-14(20-7-11)24-16-12(22-23-24)8-19-13(21-16)6-9-1-2-10(5-9)15(18)25/h3-4,7-10H,1-2,5-6H2,(H2,18,25)/t9-,10-/m1/s1
InChIKeyMZQNTESEOMRJJF-NXEZZACHSA-N
XLogP1.65
TPSA112.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.26
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

trans-(1R,3R)-3-[[3-[4-(2-hydroxyethoxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide
CID 161191473
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
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
trans-(1R,3R)-3-[[3-(4-iodophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
CID 86279313
3-(5-iodo-2-pyridinyl)-5-methyltriazolo[4,5-d]pyrimidine
CID 144695383
(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
(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-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
CID 90389644
3-(4-methoxyphenyl)-5-[[1-(2-pyrrolidin-1-ylethyl)piperidin-4-yl]methyl]triazolo[4,5-d]pyrimidine
CID 152833129
3-[[3-(2,1,3-benzothiadiazol-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
CID 123278474
tert-butyl (3R)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]pyrrolidine-1-carboxylate
CID 162046614

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[[3-(5-iodo-2-pyridinyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide?
The IUPAC name of trans-(1R,3R)-3-[[3-(5-iodo-2-pyridinyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide (CID 159717773) is trans-(1R,3R)-3-[[3-(5-iodo-2-pyridinyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1R,3R)-3-[[3-(5-iodo-2-pyridinyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1R,3R)-3-[[3-(5-iodo-2-pyridinyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide is NC(=O)[C@@H]1CC[C@@H](Cc2ncc3nnn(-c4ccc(I)cn4)c3n2)C1.
What is the InChIKey of trans-(1R,3R)-3-[[3-(5-iodo-2-pyridinyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide?
The InChIKey is MZQNTESEOMRJJF-NXEZZACHSA-N. The full InChI is InChI=1S/C16H16IN7O/c17-11-3-4-14(20-7-11)24-16-12(22-23-24)8-19-13(21-16)6-9-1-2-10(5-9)15(18)25/h3-4,7-10H,1-2,5-6H2,(H2,18,25)/t9-,10-/m1/s1.
What are the key properties of trans-(1R,3R)-3-[[3-(5-iodo-2-pyridinyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide?
trans-(1R,3R)-3-[[3-(5-iodo-2-pyridinyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide has a molecular weight of 449.26 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[[3-(5-iodo-2-pyridinyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 159717773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).