3-[5-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile

C23H14F2N8O — CID 139508874

IUPAC3-[5-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(N)n3nc(C(O)c4c(F)cccc4F)nc3c2-c2ccncn2)c1
InChIInChI=1S/C23H14F2N8O/c24-14-5-2-6-15(25)17(14)20(34)21-31-22-18(16-7-8-28-11-29-16)19(30-23(27)33(22)32-21)13-4-1-3-12(9-13)10-26/h1-9,11,20,34H,(H2,27,30)
InChIKeyUSUJGMZEOPRMRJ-UHFFFAOYSA-N
MW456.42 g/mol
LogP3.06
Rot. Bonds4

About 3-[5-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile

3-[5-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile (PubChem CID 139508874) has the molecular formula C23H14F2N8O and a molecular weight of 456.42 g/mol. Its IUPAC name is 3-[5-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile
PubChem CID139508874
Molecular FormulaC23H14F2N8O
Molecular Weight456.42 g/mol
Exact Mass456.13
IUPAC Name3-[5-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(N)n3nc(C(O)c4c(F)cccc4F)nc3c2-c2ccncn2)c1
InChIInChI=1S/C23H14F2N8O/c24-14-5-2-6-15(25)17(14)20(34)21-31-22-18(16-7-8-28-11-29-16)19(30-23(27)33(22)32-21)13-4-1-3-12(9-13)10-26/h1-9,11,20,34H,(H2,27,30)
InChIKeyUSUJGMZEOPRMRJ-UHFFFAOYSA-N
XLogP3.06
TPSA138.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[5-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
[4-[4-[3-Bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]phenyl]methanol
CID 137658242
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
2,2,2-Trifluoro-1-[5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanol
CID 21065605

Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile?
The IUPAC name of 3-[5-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile (CID 139508874) is 3-[5-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile.
What is the SMILES notation for 3-[5-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile?
The canonical SMILES for 3-[5-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile is N#Cc1cccc(-c2nc(N)n3nc(C(O)c4c(F)cccc4F)nc3c2-c2ccncn2)c1.
What is the InChIKey of 3-[5-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile?
The InChIKey is USUJGMZEOPRMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F2N8O/c24-14-5-2-6-15(25)17(14)20(34)21-31-22-18(16-7-8-28-11-29-16)19(30-23(27)33(22)32-21)13-4-1-3-12(9-13)10-26/h1-9,11,20,34H,(H2,27,30).
What are the key properties of 3-[5-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile?
3-[5-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile has a molecular weight of 456.42 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-2-[(2,6-difluorophenyl)-hydroxymethyl]-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile is sourced from PubChem (CID 139508874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).