4-[1-[(3-fluoro-4-methylphenyl)-(3-methyltriazol-4-yl)methyl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

C25H22FN11 — CID 122630391

IUPAC4-[1-[(3-fluoro-4-methylphenyl)-(3-methyltriazol-4-yl)methyl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCc1ccc(C(c2cnnn2C)n2nnc3cc(-c4ccnc(Nc5ccnn5C)n4)ccc32)cc1F
InChIInChI=1S/C25H22FN11/c1-15-4-5-17(12-18(15)26)24(22-14-28-33-35(22)2)37-21-7-6-16(13-20(21)32-34-37)19-8-10-27-25(30-19)31-23-9-11-29-36(23)3/h4-14,24H,1-3H3,(H,27,30,31)
InChIKeyQSNGAPAUITVTFG-UHFFFAOYSA-N
MW495.53 g/mol
LogP3.58
Rot. Bonds6

About 4-[1-[(3-fluoro-4-methylphenyl)-(3-methyltriazol-4-yl)methyl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

4-[1-[(3-fluoro-4-methylphenyl)-(3-methyltriazol-4-yl)methyl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (PubChem CID 122630391) has the molecular formula C25H22FN11 and a molecular weight of 495.53 g/mol. Its IUPAC name is 4-[1-[(3-fluoro-4-methylphenyl)-(3-methyltriazol-4-yl)methyl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-[(3-fluoro-4-methylphenyl)-(3-methyltriazol-4-yl)methyl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
PubChem CID122630391
Molecular FormulaC25H22FN11
Molecular Weight495.53 g/mol
Exact Mass495.20
IUPAC Name4-[1-[(3-fluoro-4-methylphenyl)-(3-methyltriazol-4-yl)methyl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCc1ccc(C(c2cnnn2C)n2nnc3cc(-c4ccnc(Nc5ccnn5C)n4)ccc32)cc1F
InChIInChI=1S/C25H22FN11/c1-15-4-5-17(12-18(15)26)24(22-14-28-33-35(22)2)37-21-7-6-16(13-20(21)32-34-37)19-8-10-27-25(30-19)31-23-9-11-29-36(23)3/h4-14,24H,1-3H3,(H,27,30,31)
InChIKeyQSNGAPAUITVTFG-UHFFFAOYSA-N
XLogP3.58
TPSA117.05 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.53
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

4-[1-[(R)-(3-fluoro-4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 130453190
(2S)-2-(4-chloro-3-fluorophenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol
CID 118219238
4-[1-[(3,3-difluorocyclobutyl)methyl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 118219151
4-[1-[(4R)-4-(3,5-difluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 122630398
4-(2-fluoro-4-pyridinyl)-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 118209477
4-[1-[(3-fluoro-4-methylphenyl)methyl]benzotriazol-5-yl]-N-propan-2-ylpyrimidin-2-amine
CID 122630378
4-[3-[(3-fluoro-4-methoxyphenyl)methyl]triazolo[4,5-b]pyridin-6-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 118219136
1-(3-fluoro-4-methylphenyl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine
CID 114687189
4-methyl-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 145343991
6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydro-1H-isoindol-1-ol
CID 163423794
N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-oxopyridine-1-carboxamide
CID 156520673
4-[3-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 118217024

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3-fluoro-4-methylphenyl)-(3-methyltriazol-4-yl)methyl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The IUPAC name of 4-[1-[(3-fluoro-4-methylphenyl)-(3-methyltriazol-4-yl)methyl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (CID 122630391) is 4-[1-[(3-fluoro-4-methylphenyl)-(3-methyltriazol-4-yl)methyl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[1-[(3-fluoro-4-methylphenyl)-(3-methyltriazol-4-yl)methyl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[1-[(3-fluoro-4-methylphenyl)-(3-methyltriazol-4-yl)methyl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is Cc1ccc(C(c2cnnn2C)n2nnc3cc(-c4ccnc(Nc5ccnn5C)n4)ccc32)cc1F.
What is the InChIKey of 4-[1-[(3-fluoro-4-methylphenyl)-(3-methyltriazol-4-yl)methyl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The InChIKey is QSNGAPAUITVTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN11/c1-15-4-5-17(12-18(15)26)24(22-14-28-33-35(22)2)37-21-7-6-16(13-20(21)32-34-37)19-8-10-27-25(30-19)31-23-9-11-29-36(23)3/h4-14,24H,1-3H3,(H,27,30,31).
What are the key properties of 4-[1-[(3-fluoro-4-methylphenyl)-(3-methyltriazol-4-yl)methyl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
4-[1-[(3-fluoro-4-methylphenyl)-(3-methyltriazol-4-yl)methyl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine has a molecular weight of 495.53 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3-fluoro-4-methylphenyl)-(3-methyltriazol-4-yl)methyl]benzotriazol-5-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 122630391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).