3-[8-amino-2-[[2-[(dimethylamino)methyl]-6-fluorophenyl]-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile

C26H22FN9O — CID 146307071

IUPAC3-[8-amino-2-[[2-[(dimethylamino)methyl]-6-fluorophenyl]-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile
SMILESCN(C)Cc1cccc(F)c1C(O)c1nc2c(N)nc(-c3cccc(C#N)c3)c(-c3ccncn3)n2n1
InChIInChI=1S/C26H22FN9O/c1-35(2)13-17-7-4-8-18(27)20(17)23(37)25-33-26-24(29)32-21(16-6-3-5-15(11-16)12-28)22(36(26)34-25)19-9-10-30-14-31-19/h3-11,14,23,37H,13H2,1-2H3,(H2,29,32)
InChIKeyVFQQJWUCFJDTPP-UHFFFAOYSA-N
MW495.52 g/mol
LogP2.98
Rot. Bonds6

About 3-[8-amino-2-[[2-[(dimethylamino)methyl]-6-fluorophenyl]-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile

3-[8-amino-2-[[2-[(dimethylamino)methyl]-6-fluorophenyl]-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile (PubChem CID 146307071) has the molecular formula C26H22FN9O and a molecular weight of 495.52 g/mol. Its IUPAC name is 3-[8-amino-2-[[2-[(dimethylamino)methyl]-6-fluorophenyl]-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[8-amino-2-[[2-[(dimethylamino)methyl]-6-fluorophenyl]-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile
PubChem CID146307071
Molecular FormulaC26H22FN9O
Molecular Weight495.52 g/mol
Exact Mass495.19
IUPAC Name3-[8-amino-2-[[2-[(dimethylamino)methyl]-6-fluorophenyl]-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile
SMILESCN(C)Cc1cccc(F)c1C(O)c1nc2c(N)nc(-c3cccc(C#N)c3)c(-c3ccncn3)n2n1
InChIInChI=1S/C26H22FN9O/c1-35(2)13-17-7-4-8-18(27)20(17)23(37)25-33-26-24(29)32-21(16-6-3-5-15(11-16)12-28)22(36(26)34-25)19-9-10-30-14-31-19/h3-11,14,23,37H,13H2,1-2H3,(H2,29,32)
InChIKeyVFQQJWUCFJDTPP-UHFFFAOYSA-N
XLogP2.98
TPSA142.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.52
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[8-amino-2-[[2-[(dimethylamino)methyl]-6-fluorophenyl]-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile?
The IUPAC name of 3-[8-amino-2-[[2-[(dimethylamino)methyl]-6-fluorophenyl]-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile (CID 146307071) is 3-[8-amino-2-[[2-[(dimethylamino)methyl]-6-fluorophenyl]-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile.
What is the SMILES notation for 3-[8-amino-2-[[2-[(dimethylamino)methyl]-6-fluorophenyl]-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile?
The canonical SMILES for 3-[8-amino-2-[[2-[(dimethylamino)methyl]-6-fluorophenyl]-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile is CN(C)Cc1cccc(F)c1C(O)c1nc2c(N)nc(-c3cccc(C#N)c3)c(-c3ccncn3)n2n1.
What is the InChIKey of 3-[8-amino-2-[[2-[(dimethylamino)methyl]-6-fluorophenyl]-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile?
The InChIKey is VFQQJWUCFJDTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN9O/c1-35(2)13-17-7-4-8-18(27)20(17)23(37)25-33-26-24(29)32-21(16-6-3-5-15(11-16)12-28)22(36(26)34-25)19-9-10-30-14-31-19/h3-11,14,23,37H,13H2,1-2H3,(H2,29,32).
What are the key properties of 3-[8-amino-2-[[2-[(dimethylamino)methyl]-6-fluorophenyl]-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile?
3-[8-amino-2-[[2-[(dimethylamino)methyl]-6-fluorophenyl]-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile has a molecular weight of 495.52 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-amino-2-[[2-[(dimethylamino)methyl]-6-fluorophenyl]-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile is sourced from PubChem (CID 146307071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).