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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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).