3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carbonitrile

C17H17N7O — CID 118659313

IUPAC3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carbonitrile
SMILESCOc1ccc(-n2nnc3cnc(NC4CCC(C#N)C4)nc32)cc1
InChIInChI=1S/C17H17N7O/c1-25-14-6-4-13(5-7-14)24-16-15(22-23-24)10-19-17(21-16)20-12-3-2-11(8-12)9-18/h4-7,10-12H,2-3,8H2,1H3,(H,19,20,21)
InChIKeyGNFALTIWAXVPPM-UHFFFAOYSA-N
MW335.37 g/mol
LogP2.32
Rot. Bonds4

About 3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carbonitrile

3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carbonitrile (PubChem CID 118659313) has the molecular formula C17H17N7O and a molecular weight of 335.37 g/mol. Its IUPAC name is 3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carbonitrile
PubChem CID118659313
Molecular FormulaC17H17N7O
Molecular Weight335.37 g/mol
Exact Mass335.15
IUPAC Name3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carbonitrile
SMILESCOc1ccc(-n2nnc3cnc(NC4CCC(C#N)C4)nc32)cc1
InChIInChI=1S/C17H17N7O/c1-25-14-6-4-13(5-7-14)24-16-15(22-23-24)10-19-17(21-16)20-12-3-2-11(8-12)9-18/h4-7,10-12H,2-3,8H2,1H3,(H,19,20,21)
InChIKeyGNFALTIWAXVPPM-UHFFFAOYSA-N
XLogP2.32
TPSA101.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carbonitrile?
The IUPAC name of 3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carbonitrile (CID 118659313) is 3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carbonitrile.
What is the SMILES notation for 3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carbonitrile?
The canonical SMILES for 3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carbonitrile is COc1ccc(-n2nnc3cnc(NC4CCC(C#N)C4)nc32)cc1.
What is the InChIKey of 3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carbonitrile?
The InChIKey is GNFALTIWAXVPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O/c1-25-14-6-4-13(5-7-14)24-16-15(22-23-24)10-19-17(21-16)20-12-3-2-11(8-12)9-18/h4-7,10-12H,2-3,8H2,1H3,(H,19,20,21).
What are the key properties of 3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carbonitrile?
3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carbonitrile has a molecular weight of 335.37 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carbonitrile is sourced from PubChem (CID 118659313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).