3-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-5-chlorobenzonitrile

C21H17ClN8 — CID 135272726

IUPAC3-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-5-chlorobenzonitrile
SMILESCCc1cccc(Cn2cc(-c3cc(-c4cc(Cl)cc(C#N)c4)nc(N)n3)nn2)n1
InChIInChI=1S/C21H17ClN8/c1-2-16-4-3-5-17(25-16)11-30-12-20(28-29-30)19-9-18(26-21(24)27-19)14-6-13(10-23)7-15(22)8-14/h3-9,12H,2,11H2,1H3,(H2,24,26,27)
InChIKeyIRNXTJWKJBWZKR-UHFFFAOYSA-N
MW416.88 g/mol
LogP3.52
Rot. Bonds5

About 3-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-5-chlorobenzonitrile

3-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-5-chlorobenzonitrile (PubChem CID 135272726) has the molecular formula C21H17ClN8 and a molecular weight of 416.88 g/mol. Its IUPAC name is 3-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-5-chlorobenzonitrile.

Molecular Properties

Compound Name3-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-5-chlorobenzonitrile
PubChem CID135272726
Molecular FormulaC21H17ClN8
Molecular Weight416.88 g/mol
Exact Mass416.13
IUPAC Name3-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-5-chlorobenzonitrile
SMILESCCc1cccc(Cn2cc(-c3cc(-c4cc(Cl)cc(C#N)c4)nc(N)n3)nn2)n1
InChIInChI=1S/C21H17ClN8/c1-2-16-4-3-5-17(25-16)11-30-12-20(28-29-30)19-9-18(26-21(24)27-19)14-6-13(10-23)7-15(22)8-14/h3-9,12H,2,11H2,1H3,(H2,24,26,27)
InChIKeyIRNXTJWKJBWZKR-UHFFFAOYSA-N
XLogP3.52
TPSA119.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.88
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-5-chlorobenzonitrile?
The IUPAC name of 3-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-5-chlorobenzonitrile (CID 135272726) is 3-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-5-chlorobenzonitrile.
What is the SMILES notation for 3-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-5-chlorobenzonitrile?
The canonical SMILES for 3-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-5-chlorobenzonitrile is CCc1cccc(Cn2cc(-c3cc(-c4cc(Cl)cc(C#N)c4)nc(N)n3)nn2)n1.
What is the InChIKey of 3-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-5-chlorobenzonitrile?
The InChIKey is IRNXTJWKJBWZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN8/c1-2-16-4-3-5-17(25-16)11-30-12-20(28-29-30)19-9-18(26-21(24)27-19)14-6-13(10-23)7-15(22)8-14/h3-9,12H,2,11H2,1H3,(H2,24,26,27).
What are the key properties of 3-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-5-chlorobenzonitrile?
3-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-5-chlorobenzonitrile has a molecular weight of 416.88 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-5-chlorobenzonitrile is sourced from PubChem (CID 135272726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).