3-[5-amino-8-(5-fluoropyrimidin-4-yl)-2-[hydroxy(phenyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile

C23H15FN8O — CID 139508747

IUPAC3-[5-amino-8-(5-fluoropyrimidin-4-yl)-2-[hydroxy(phenyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(N)n3nc(C(O)c4ccccc4)nc3c2-c2ncncc2F)c1
InChIInChI=1S/C23H15FN8O/c24-16-11-27-12-28-19(16)17-18(15-8-4-5-13(9-15)10-25)29-23(26)32-22(17)30-21(31-32)20(33)14-6-2-1-3-7-14/h1-9,11-12,20,33H,(H2,26,29)
InChIKeyAJKLEQJWKFKELV-UHFFFAOYSA-N
MW438.43 g/mol
LogP2.92
Rot. Bonds4

About 3-[5-amino-8-(5-fluoropyrimidin-4-yl)-2-[hydroxy(phenyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile

3-[5-amino-8-(5-fluoropyrimidin-4-yl)-2-[hydroxy(phenyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile (PubChem CID 139508747) has the molecular formula C23H15FN8O and a molecular weight of 438.43 g/mol. Its IUPAC name is 3-[5-amino-8-(5-fluoropyrimidin-4-yl)-2-[hydroxy(phenyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-amino-8-(5-fluoropyrimidin-4-yl)-2-[hydroxy(phenyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile
PubChem CID139508747
Molecular FormulaC23H15FN8O
Molecular Weight438.43 g/mol
Exact Mass438.14
IUPAC Name3-[5-amino-8-(5-fluoropyrimidin-4-yl)-2-[hydroxy(phenyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(N)n3nc(C(O)c4ccccc4)nc3c2-c2ncncc2F)c1
InChIInChI=1S/C23H15FN8O/c24-16-11-27-12-28-19(16)17-18(15-8-4-5-13(9-15)10-25)29-23(26)32-22(17)30-21(31-32)20(33)14-6-2-1-3-7-14/h1-9,11-12,20,33H,(H2,26,29)
InChIKeyAJKLEQJWKFKELV-UHFFFAOYSA-N
XLogP2.92
TPSA138.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[4-[[5-(3-Propan-2-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-pyridinyl]methanol
CID 59186268
5-[5-amino-2-[(R)-(3-fluoro-2-pyridinyl)-hydroxymethyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one
CID 156821421
US11168089, Ex. No. 14
CID 151510494
US11168089, Ex. No. 15
CID 152152200
5-[5-amino-7-(4-fluorophenyl)-2-[(R)-(3-fluoro-2-pyridinyl)-hydroxymethyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one
CID 156821341
[6-Phenyl-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridin-4-yl]methanol
CID 71602073
[4-[4-[3-Ethyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]phenyl]methanol
CID 137641548
3-[[4-[2-(Hydroxymethyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile
CID 155513583
3-[[4-[2-(Hydroxymethyl)-6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile
CID 155531295
3-[[4-[2-(1-Hydroxyethyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-yl]amino]benzonitrile
CID 155538897
US10023570, Example 164
CID 124199692
US10336761, Example 310
CID 135262402

Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-8-(5-fluoropyrimidin-4-yl)-2-[hydroxy(phenyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile?
The IUPAC name of 3-[5-amino-8-(5-fluoropyrimidin-4-yl)-2-[hydroxy(phenyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile (CID 139508747) is 3-[5-amino-8-(5-fluoropyrimidin-4-yl)-2-[hydroxy(phenyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile.
What is the SMILES notation for 3-[5-amino-8-(5-fluoropyrimidin-4-yl)-2-[hydroxy(phenyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile?
The canonical SMILES for 3-[5-amino-8-(5-fluoropyrimidin-4-yl)-2-[hydroxy(phenyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile is N#Cc1cccc(-c2nc(N)n3nc(C(O)c4ccccc4)nc3c2-c2ncncc2F)c1.
What is the InChIKey of 3-[5-amino-8-(5-fluoropyrimidin-4-yl)-2-[hydroxy(phenyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile?
The InChIKey is AJKLEQJWKFKELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15FN8O/c24-16-11-27-12-28-19(16)17-18(15-8-4-5-13(9-15)10-25)29-23(26)32-22(17)30-21(31-32)20(33)14-6-2-1-3-7-14/h1-9,11-12,20,33H,(H2,26,29).
What are the key properties of 3-[5-amino-8-(5-fluoropyrimidin-4-yl)-2-[hydroxy(phenyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile?
3-[5-amino-8-(5-fluoropyrimidin-4-yl)-2-[hydroxy(phenyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile has a molecular weight of 438.43 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-8-(5-fluoropyrimidin-4-yl)-2-[hydroxy(phenyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile is sourced from PubChem (CID 139508747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).