1-(1-tert-butyltriazol-4-yl)-3-[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one

C23H26FN9O — CID 158540354

IUPAC1-(1-tert-butyltriazol-4-yl)-3-[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one
SMILESCc1cc(-c2ncnc(Nc3cnn(C)c3)n2)c(F)cc1CCC(=O)c1cn(C(C)(C)C)nn1
InChIInChI=1S/C23H26FN9O/c1-14-8-17(21-25-13-26-22(29-21)28-16-10-27-32(5)11-16)18(24)9-15(14)6-7-20(34)19-12-33(31-30-19)23(2,3)4/h8-13H,6-7H2,1-5H3,(H,25,26,28,29)
InChIKeyWELNDARGGMOSJG-UHFFFAOYSA-N
MW463.52 g/mol
LogP3.63
Rot. Bonds7

About 1-(1-tert-butyltriazol-4-yl)-3-[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one

1-(1-tert-butyltriazol-4-yl)-3-[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one (PubChem CID 158540354) has the molecular formula C23H26FN9O and a molecular weight of 463.52 g/mol. Its IUPAC name is 1-(1-tert-butyltriazol-4-yl)-3-[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-(1-tert-butyltriazol-4-yl)-3-[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one
PubChem CID158540354
Molecular FormulaC23H26FN9O
Molecular Weight463.52 g/mol
Exact Mass463.22
IUPAC Name1-(1-tert-butyltriazol-4-yl)-3-[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one
SMILESCc1cc(-c2ncnc(Nc3cnn(C)c3)n2)c(F)cc1CCC(=O)c1cn(C(C)(C)C)nn1
InChIInChI=1S/C23H26FN9O/c1-14-8-17(21-25-13-26-22(29-21)28-16-10-27-32(5)11-16)18(24)9-15(14)6-7-20(34)19-12-33(31-30-19)23(2,3)4/h8-13H,6-7H2,1-5H3,(H,25,26,28,29)
InChIKeyWELNDARGGMOSJG-UHFFFAOYSA-N
XLogP3.63
TPSA116.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

5-amino-N-[3-(2,5-dimethylphenyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58063100
1-tert-butyl-N-[(5S)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl]triazole-4-carboxamide
CID 135355725
(R)-1-(tert-butyl)-N-(2-(2-methoxyethyl)-8-(2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-2,3,4,5-tetrahydro-1H-benzo[c]azepin-5-yl)-1H-1,2,3-triazole-4-carboxamide
CID 135355883
1-(tert-butyl)-N-(2-(2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1H-1,2,3-triazole-4-carboxamide
CID 135355973
1-tert-butyl-N-[(5R)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]triazole-4-carboxamide
CID 135356071
(R)-1-(tert-butyl)-N-(8-(2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-2-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1H-benzo[c]azepin-5-yl)-1H-1,2,3-triazole-4-carboxamide
CID 135356368
1-tert-butyl-N-[(5R)-2-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide
CID 166625355
1-tert-butyl-N-[[2-methyl-4-[5-[3-[methyl(prop-2-enoyl)amino]pyrrolidin-1-yl]pyrimidin-4-yl]phenyl]methyl]triazole-4-carboxamide
CID 162724973
N-[3-(2,5-dimethylphenyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66851426
1-tert-butyl-N-[(5S)-3-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]triazole-4-carboxamide
CID 135355890
1-tert-butyl-N-[(5R)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]triazole-4-carboxamide
CID 135356335
2-fluoro-N-(2-methyl-4-phenylpyrimidin-5-yl)-5-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118392508

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyltriazol-4-yl)-3-[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one?
The IUPAC name of 1-(1-tert-butyltriazol-4-yl)-3-[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one (CID 158540354) is 1-(1-tert-butyltriazol-4-yl)-3-[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one.
What is the SMILES notation for 1-(1-tert-butyltriazol-4-yl)-3-[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one?
The canonical SMILES for 1-(1-tert-butyltriazol-4-yl)-3-[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one is Cc1cc(-c2ncnc(Nc3cnn(C)c3)n2)c(F)cc1CCC(=O)c1cn(C(C)(C)C)nn1.
What is the InChIKey of 1-(1-tert-butyltriazol-4-yl)-3-[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one?
The InChIKey is WELNDARGGMOSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN9O/c1-14-8-17(21-25-13-26-22(29-21)28-16-10-27-32(5)11-16)18(24)9-15(14)6-7-20(34)19-12-33(31-30-19)23(2,3)4/h8-13H,6-7H2,1-5H3,(H,25,26,28,29).
What are the key properties of 1-(1-tert-butyltriazol-4-yl)-3-[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one?
1-(1-tert-butyltriazol-4-yl)-3-[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one has a molecular weight of 463.52 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butyltriazol-4-yl)-3-[5-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one is sourced from PubChem (CID 158540354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).