3-[4-amino-5-fluoro-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile

C23H21FN8O — CID 163196342

IUPAC3-[4-amino-5-fluoro-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1-c1nc(N)c(F)c(-c2cn(Cc3cccc(C(C)(C)O)n3)nn2)n1
InChIInChI=1S/C23H21FN8O/c1-13-14(10-25)6-4-8-16(13)22-28-20(19(24)21(26)29-22)17-12-32(31-30-17)11-15-7-5-9-18(27-15)23(2,3)33/h4-9,12,33H,11H2,1-3H3,(H2,26,28,29)
InChIKeySCLXIATZMRENPN-UHFFFAOYSA-N
MW444.47 g/mol
LogP2.97
Rot. Bonds5

About 3-[4-amino-5-fluoro-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile

3-[4-amino-5-fluoro-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile (PubChem CID 163196342) has the molecular formula C23H21FN8O and a molecular weight of 444.47 g/mol. Its IUPAC name is 3-[4-amino-5-fluoro-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Name3-[4-amino-5-fluoro-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile
PubChem CID163196342
Molecular FormulaC23H21FN8O
Molecular Weight444.47 g/mol
Exact Mass444.18
IUPAC Name3-[4-amino-5-fluoro-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1-c1nc(N)c(F)c(-c2cn(Cc3cccc(C(C)(C)O)n3)nn2)n1
InChIInChI=1S/C23H21FN8O/c1-13-14(10-25)6-4-8-16(13)22-28-20(19(24)21(26)29-22)17-12-32(31-30-17)11-15-7-5-9-18(27-15)23(2,3)33/h4-9,12,33H,11H2,1-3H3,(H2,26,28,29)
InChIKeySCLXIATZMRENPN-UHFFFAOYSA-N
XLogP2.97
TPSA139.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-5-fluoro-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile?
The IUPAC name of 3-[4-amino-5-fluoro-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile (CID 163196342) is 3-[4-amino-5-fluoro-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile.
What is the SMILES notation for 3-[4-amino-5-fluoro-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile?
The canonical SMILES for 3-[4-amino-5-fluoro-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile is Cc1c(C#N)cccc1-c1nc(N)c(F)c(-c2cn(Cc3cccc(C(C)(C)O)n3)nn2)n1.
What is the InChIKey of 3-[4-amino-5-fluoro-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile?
The InChIKey is SCLXIATZMRENPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN8O/c1-13-14(10-25)6-4-8-16(13)22-28-20(19(24)21(26)29-22)17-12-32(31-30-17)11-15-7-5-9-18(27-15)23(2,3)33/h4-9,12,33H,11H2,1-3H3,(H2,26,28,29).
What are the key properties of 3-[4-amino-5-fluoro-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile?
3-[4-amino-5-fluoro-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile has a molecular weight of 444.47 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-5-fluoro-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile is sourced from PubChem (CID 163196342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).