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

C22H19FN8 — CID 135241582

IUPAC3-[2-amino-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCC(C)c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4F)nc(N)n3)nn2)n1
InChIInChI=1S/C22H19FN8/c1-13(2)17-8-4-6-15(26-17)11-31-12-20(29-30-31)19-9-18(27-22(25)28-19)16-7-3-5-14(10-24)21(16)23/h3-9,12-13H,11H2,1-2H3,(H2,25,27,28)
InChIKeyOSVOPRSAESNPSV-UHFFFAOYSA-N
MW414.45 g/mol
LogP3.56
Rot. Bonds5

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

3-[2-amino-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile (PubChem CID 135241582) has the molecular formula C22H19FN8 and a molecular weight of 414.45 g/mol. Its IUPAC name is 3-[2-amino-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[2-amino-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile
PubChem CID135241582
Molecular FormulaC22H19FN8
Molecular Weight414.45 g/mol
Exact Mass414.17
IUPAC Name3-[2-amino-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCC(C)c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4F)nc(N)n3)nn2)n1
InChIInChI=1S/C22H19FN8/c1-13(2)17-8-4-6-15(26-17)11-31-12-20(29-30-31)19-9-18(27-22(25)28-19)16-7-3-5-14(10-24)21(16)23/h3-9,12-13H,11H2,1-2H3,(H2,25,27,28)
InChIKeyOSVOPRSAESNPSV-UHFFFAOYSA-N
XLogP3.56
TPSA119.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 53.56
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-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 3-[2-amino-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile (CID 135241582) is 3-[2-amino-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[2-amino-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[2-amino-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile is CC(C)c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4F)nc(N)n3)nn2)n1.
What is the InChIKey of 3-[2-amino-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile?
The InChIKey is OSVOPRSAESNPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN8/c1-13(2)17-8-4-6-15(26-17)11-31-12-20(29-30-31)19-9-18(27-22(25)28-19)16-7-3-5-14(10-24)21(16)23/h3-9,12-13H,11H2,1-2H3,(H2,25,27,28).
What are the key properties of 3-[2-amino-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile?
3-[2-amino-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile has a molecular weight of 414.45 g/mol, XLogP of 3.56, 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-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 135241582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).