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

C24H22N8O — CID 135255994

IUPAC3-[2-amino-6-[1-[[6-[cyclopropyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
SMILESCOC(c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(N)n3)nn2)n1)C1CC1
InChIInChI=1S/C24H22N8O/c1-33-23(16-8-9-16)19-7-3-6-18(27-19)13-32-14-22(30-31-32)21-11-20(28-24(26)29-21)17-5-2-4-15(10-17)12-25/h2-7,10-11,14,16,23H,8-9,13H2,1H3,(H2,26,28,29)
InChIKeySMDKUYJDEKKJGF-UHFFFAOYSA-N
MW438.50 g/mol
LogP3.40
Rot. Bonds7

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

3-[2-amino-6-[1-[[6-[cyclopropyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile (PubChem CID 135255994) has the molecular formula C24H22N8O and a molecular weight of 438.50 g/mol. Its IUPAC name is 3-[2-amino-6-[1-[[6-[cyclopropyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-amino-6-[1-[[6-[cyclopropyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
PubChem CID135255994
Molecular FormulaC24H22N8O
Molecular Weight438.50 g/mol
Exact Mass438.19
IUPAC Name3-[2-amino-6-[1-[[6-[cyclopropyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
SMILESCOC(c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(N)n3)nn2)n1)C1CC1
InChIInChI=1S/C24H22N8O/c1-33-23(16-8-9-16)19-7-3-6-18(27-19)13-32-14-22(30-31-32)21-11-20(28-24(26)29-21)17-5-2-4-15(10-17)12-25/h2-7,10-11,14,16,23H,8-9,13H2,1H3,(H2,26,28,29)
InChIKeySMDKUYJDEKKJGF-UHFFFAOYSA-N
XLogP3.40
TPSA128.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-[1-[[6-[cyclopropyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]-6-(3-ethynylphenyl)pyrimidin-2-amine
CID 164986448
3-[2-amino-6-[1-[[6-(3-methylbutan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
CID 135272752
N-[4-(3-cyanophenyl)-6-[1-[[6-[cyclopentyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methoxyacetamide
CID 135256117
N-[4-(3-cyanophenyl)-6-[1-[[6-[cyclopentyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-phenoxyacetamide
CID 135256116
3-[2-amino-6-[1-[[6-(cyclopentylmethoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
CID 135260610
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
methyl 6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate
CID 135255894
3-[2-amino-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
CID 135242275
(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
methyl (2R)-1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate
CID 135255955
3-[2-[[(1R,2R)-2-hydroxycyclopentyl]amino]-6-[1-[[6-(1-methoxyethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
CID 135256108
N-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]methanesulfinamide
CID 142404236

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-6-[1-[[6-[cyclopropyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 3-[2-amino-6-[1-[[6-[cyclopropyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile (CID 135255994) is 3-[2-amino-6-[1-[[6-[cyclopropyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 3-[2-amino-6-[1-[[6-[cyclopropyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 3-[2-amino-6-[1-[[6-[cyclopropyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile is COC(c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(N)n3)nn2)n1)C1CC1.
What is the InChIKey of 3-[2-amino-6-[1-[[6-[cyclopropyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile?
The InChIKey is SMDKUYJDEKKJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N8O/c1-33-23(16-8-9-16)19-7-3-6-18(27-19)13-32-14-22(30-31-32)21-11-20(28-24(26)29-21)17-5-2-4-15(10-17)12-25/h2-7,10-11,14,16,23H,8-9,13H2,1H3,(H2,26,28,29).
What are the key properties of 3-[2-amino-6-[1-[[6-[cyclopropyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile?
3-[2-amino-6-[1-[[6-[cyclopropyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile has a molecular weight of 438.50 g/mol, XLogP of 3.40, 7 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-[cyclopropyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 135255994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).