N-(2-aminophenyl)-4-[[4-(1-cyclohexyltriazol-4-yl)-5-fluoropyrimidin-2-yl]amino]benzamide

C25H25FN8O — CID 175193338

IUPACN-(2-aminophenyl)-4-[[4-(1-cyclohexyltriazol-4-yl)-5-fluoropyrimidin-2-yl]amino]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(Nc2ncc(F)c(-c3cn(C4CCCCC4)nn3)n2)cc1
InChIInChI=1S/C25H25FN8O/c26-19-14-28-25(31-23(19)22-15-34(33-32-22)18-6-2-1-3-7-18)29-17-12-10-16(11-13-17)24(35)30-21-9-5-4-8-20(21)27/h4-5,8-15,18H,1-3,6-7,27H2,(H,30,35)(H,28,29,31)
InChIKeyWTTXQANZHNIXMN-UHFFFAOYSA-N
MW472.53 g/mol
LogP4.96
Rot. Bonds6

About N-(2-aminophenyl)-4-[[4-(1-cyclohexyltriazol-4-yl)-5-fluoropyrimidin-2-yl]amino]benzamide

N-(2-aminophenyl)-4-[[4-(1-cyclohexyltriazol-4-yl)-5-fluoropyrimidin-2-yl]amino]benzamide (PubChem CID 175193338) has the molecular formula C25H25FN8O and a molecular weight of 472.53 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[4-(1-cyclohexyltriazol-4-yl)-5-fluoropyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[4-(1-cyclohexyltriazol-4-yl)-5-fluoropyrimidin-2-yl]amino]benzamide
PubChem CID175193338
Molecular FormulaC25H25FN8O
Molecular Weight472.53 g/mol
Exact Mass472.21
IUPAC NameN-(2-aminophenyl)-4-[[4-(1-cyclohexyltriazol-4-yl)-5-fluoropyrimidin-2-yl]amino]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(Nc2ncc(F)c(-c3cn(C4CCCCC4)nn3)n2)cc1
InChIInChI=1S/C25H25FN8O/c26-19-14-28-25(31-23(19)22-15-34(33-32-22)18-6-2-1-3-7-18)29-17-12-10-16(11-13-17)24(35)30-21-9-5-4-8-20(21)27/h4-5,8-15,18H,1-3,6-7,27H2,(H,30,35)(H,28,29,31)
InChIKeyWTTXQANZHNIXMN-UHFFFAOYSA-N
XLogP4.96
TPSA123.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[2-[[4-[[4-(1-cyclopentyltriazol-4-yl)pyrimidin-2-yl]amino]benzoyl]amino]phenyl] carbamate
CID 175191252
N-(2-aminophenyl)-4-[(5-fluoro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 44610993
N-(2-aminophenyl)-6-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pyridine-3-carboxamide
CID 16662758
N-(2-aminophenyl)-4-[(4-imidazo[1,2-c]pyrimidin-3-ylpyrimidin-2-yl)amino]benzamide
CID 44611916
N-(2-aminophenyl)-4-[[4-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzamide
CID 44611377
(3S)-3-[[4-(1-cyclohexylpyrazol-3-yl)-5-fluoropyrimidin-2-yl]amino]cyclohexane-1-carboxamide
CID 172592078
N-(2-aminophenyl)-4-[[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]anilino]methyl]benzamide
CID 166068665
4-[(5-fluoro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-N-hydroxybenzamide
CID 44610994
N-(2-aminophenyl)-4-(hydroxyamino)benzamide
CID 155418611
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(2-fluorophenyl)benzamide
CID 99780272
N-(2-aminophenyl)-4-[[4-[2-methyl-6-(4-methylpiperazine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]benzamide
CID 59176804
[2-[[4-[[4-(1-propan-2-yltriazol-4-yl)pyrimidin-2-yl]amino]benzoyl]amino]phenyl] carbamate
CID 175201304

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[4-(1-cyclohexyltriazol-4-yl)-5-fluoropyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[4-(1-cyclohexyltriazol-4-yl)-5-fluoropyrimidin-2-yl]amino]benzamide (CID 175193338) is N-(2-aminophenyl)-4-[[4-(1-cyclohexyltriazol-4-yl)-5-fluoropyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[4-(1-cyclohexyltriazol-4-yl)-5-fluoropyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[4-(1-cyclohexyltriazol-4-yl)-5-fluoropyrimidin-2-yl]amino]benzamide is Nc1ccccc1NC(=O)c1ccc(Nc2ncc(F)c(-c3cn(C4CCCCC4)nn3)n2)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[[4-(1-cyclohexyltriazol-4-yl)-5-fluoropyrimidin-2-yl]amino]benzamide?
The InChIKey is WTTXQANZHNIXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN8O/c26-19-14-28-25(31-23(19)22-15-34(33-32-22)18-6-2-1-3-7-18)29-17-12-10-16(11-13-17)24(35)30-21-9-5-4-8-20(21)27/h4-5,8-15,18H,1-3,6-7,27H2,(H,30,35)(H,28,29,31).
What are the key properties of N-(2-aminophenyl)-4-[[4-(1-cyclohexyltriazol-4-yl)-5-fluoropyrimidin-2-yl]amino]benzamide?
N-(2-aminophenyl)-4-[[4-(1-cyclohexyltriazol-4-yl)-5-fluoropyrimidin-2-yl]amino]benzamide has a molecular weight of 472.53 g/mol, XLogP of 4.96, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[4-(1-cyclohexyltriazol-4-yl)-5-fluoropyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 175193338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).