trans-(1R,3R)-3-[[3-(4-iodophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide

C16H16IN7O — CID 86279313

IUPACtrans-(1R,3R)-3-[[3-(4-iodophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
SMILESNC(=O)[C@@H]1CC[C@@H](Nc2ncc3nnn(-c4ccc(I)cc4)c3n2)C1
InChIInChI=1S/C16H16IN7O/c17-10-2-5-12(6-3-10)24-15-13(22-23-24)8-19-16(21-15)20-11-4-1-9(7-11)14(18)25/h2-3,5-6,8-9,11H,1,4,7H2,(H2,18,25)(H,19,20,21)/t9-,11-/m1/s1
InChIKeyVDSOEFDPPHAJCG-MWLCHTKSSA-N
MW449.26 g/mol
LogP1.88
Rot. Bonds4

About trans-(1R,3R)-3-[[3-(4-iodophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide

trans-(1R,3R)-3-[[3-(4-iodophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide (PubChem CID 86279313) has the molecular formula C16H16IN7O and a molecular weight of 449.26 g/mol. Its IUPAC name is trans-(1R,3R)-3-[[3-(4-iodophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[[3-(4-iodophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
PubChem CID86279313
Molecular FormulaC16H16IN7O
Molecular Weight449.26 g/mol
Exact Mass449.05
IUPAC Nametrans-(1R,3R)-3-[[3-(4-iodophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
SMILESNC(=O)[C@@H]1CC[C@@H](Nc2ncc3nnn(-c4ccc(I)cc4)c3n2)C1
InChIInChI=1S/C16H16IN7O/c17-10-2-5-12(6-3-10)24-15-13(22-23-24)8-19-16(21-15)20-11-4-1-9(7-11)14(18)25/h2-3,5-6,8-9,11H,1,4,7H2,(H2,18,25)(H,19,20,21)/t9-,11-/m1/s1
InChIKeyVDSOEFDPPHAJCG-MWLCHTKSSA-N
XLogP1.88
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.26
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[[3-(4-iodophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide?
The IUPAC name of trans-(1R,3R)-3-[[3-(4-iodophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide (CID 86279313) is trans-(1R,3R)-3-[[3-(4-iodophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1R,3R)-3-[[3-(4-iodophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1R,3R)-3-[[3-(4-iodophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide is NC(=O)[C@@H]1CC[C@@H](Nc2ncc3nnn(-c4ccc(I)cc4)c3n2)C1.
What is the InChIKey of trans-(1R,3R)-3-[[3-(4-iodophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide?
The InChIKey is VDSOEFDPPHAJCG-MWLCHTKSSA-N. The full InChI is InChI=1S/C16H16IN7O/c17-10-2-5-12(6-3-10)24-15-13(22-23-24)8-19-16(21-15)20-11-4-1-9(7-11)14(18)25/h2-3,5-6,8-9,11H,1,4,7H2,(H2,18,25)(H,19,20,21)/t9-,11-/m1/s1.
What are the key properties of trans-(1R,3R)-3-[[3-(4-iodophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide?
trans-(1R,3R)-3-[[3-(4-iodophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide has a molecular weight of 449.26 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[[3-(4-iodophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide is sourced from PubChem (CID 86279313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).