3-[2-amino-6-[1-[[6-(cyclopentylmethoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile

C26H26N8O — CID 135260610

IUPAC3-[2-amino-6-[1-[[6-(cyclopentylmethoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2cc(-c3cn(Cc4cccc(COCC5CCCC5)n4)nn3)nc(N)n2)c1
InChIInChI=1S/C26H26N8O/c27-13-19-7-3-8-20(11-19)23-12-24(31-26(28)30-23)25-15-34(33-32-25)14-21-9-4-10-22(29-21)17-35-16-18-5-1-2-6-18/h3-4,7-12,15,18H,1-2,5-6,14,16-17H2,(H2,28,30,31)
InChIKeyLOOUIXHOUOATTE-UHFFFAOYSA-N
MW466.55 g/mol
LogP4.01
Rot. Bonds8

About 3-[2-amino-6-[1-[[6-(cyclopentylmethoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile

3-[2-amino-6-[1-[[6-(cyclopentylmethoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile (PubChem CID 135260610) has the molecular formula C26H26N8O and a molecular weight of 466.55 g/mol. Its IUPAC name is 3-[2-amino-6-[1-[[6-(cyclopentylmethoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-amino-6-[1-[[6-(cyclopentylmethoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
PubChem CID135260610
Molecular FormulaC26H26N8O
Molecular Weight466.55 g/mol
Exact Mass466.22
IUPAC Name3-[2-amino-6-[1-[[6-(cyclopentylmethoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2cc(-c3cn(Cc4cccc(COCC5CCCC5)n4)nn3)nc(N)n2)c1
InChIInChI=1S/C26H26N8O/c27-13-19-7-3-8-20(11-19)23-12-24(31-26(28)30-23)25-15-34(33-32-25)14-21-9-4-10-22(29-21)17-35-16-18-5-1-2-6-18/h3-4,7-12,15,18H,1-2,5-6,14,16-17H2,(H2,28,30,31)
InChIKeyLOOUIXHOUOATTE-UHFFFAOYSA-N
XLogP4.01
TPSA128.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[2-amino-6-[1-[[6-[cyclopropyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
CID 135255994
3-[2-amino-6-[1-[[6-(3-methylbutan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
CID 135272752
3-[2-amino-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
CID 135242275
methyl 6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate
CID 135255894
methyl (2R)-1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate
CID 135255955
2-[4-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]piperidin-1-yl]acetic acid
CID 135255935
3-[6-amino-4-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-pyridinyl]benzonitrile
CID 135256029
3-[2-amino-6-[1-[[6-[(1S)-1-piperidin-1-ylethyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;carbon dioxide
CID 159775376
1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carbonyl]piperidine-4-carboxylic acid
CID 135260572
N-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]methanesulfinamide
CID 142404236
3-[2-amino-6-[1-[(2-aminophenyl)methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
CID 135256363
(3R)-1-[1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]ethyl]piperidine-3-carboxylic acid
CID 135260582

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-6-[1-[[6-(cyclopentylmethoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 3-[2-amino-6-[1-[[6-(cyclopentylmethoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile (CID 135260610) is 3-[2-amino-6-[1-[[6-(cyclopentylmethoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 3-[2-amino-6-[1-[[6-(cyclopentylmethoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 3-[2-amino-6-[1-[[6-(cyclopentylmethoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile is N#Cc1cccc(-c2cc(-c3cn(Cc4cccc(COCC5CCCC5)n4)nn3)nc(N)n2)c1.
What is the InChIKey of 3-[2-amino-6-[1-[[6-(cyclopentylmethoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile?
The InChIKey is LOOUIXHOUOATTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8O/c27-13-19-7-3-8-20(11-19)23-12-24(31-26(28)30-23)25-15-34(33-32-25)14-21-9-4-10-22(29-21)17-35-16-18-5-1-2-6-18/h3-4,7-12,15,18H,1-2,5-6,14,16-17H2,(H2,28,30,31).
What are the key properties of 3-[2-amino-6-[1-[[6-(cyclopentylmethoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile?
3-[2-amino-6-[1-[[6-(cyclopentylmethoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile has a molecular weight of 466.55 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-6-[1-[[6-(cyclopentylmethoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 135260610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).