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

C24H27FN8O — CID 159260907

IUPAC1-(1-tert-butylpyrazol-4-yl)-3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one
SMILESCc1c(CCC(=O)c2cnn(C(C)(C)C)c2)ccc(-c2ncnc(Nc3cnn(C)c3)n2)c1F
InChIInChI=1S/C24H27FN8O/c1-15-16(7-9-20(34)17-10-29-33(12-17)24(2,3)4)6-8-19(21(15)25)22-26-14-27-23(31-22)30-18-11-28-32(5)13-18/h6,8,10-14H,7,9H2,1-5H3,(H,26,27,30,31)
InChIKeyXIJRIVJGLIDUOX-UHFFFAOYSA-N
MW462.53 g/mol
LogP4.23
Rot. Bonds7

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

1-(1-tert-butylpyrazol-4-yl)-3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one (PubChem CID 159260907) has the molecular formula C24H27FN8O and a molecular weight of 462.53 g/mol. Its IUPAC name is 1-(1-tert-butylpyrazol-4-yl)-3-[3-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-butylpyrazol-4-yl)-3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one
PubChem CID159260907
Molecular FormulaC24H27FN8O
Molecular Weight462.53 g/mol
Exact Mass462.23
IUPAC Name1-(1-tert-butylpyrazol-4-yl)-3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one
SMILESCc1c(CCC(=O)c2cnn(C(C)(C)C)c2)ccc(-c2ncnc(Nc3cnn(C)c3)n2)c1F
InChIInChI=1S/C24H27FN8O/c1-15-16(7-9-20(34)17-10-29-33(12-17)24(2,3)4)6-8-19(21(15)25)22-26-14-27-23(31-22)30-18-11-28-32(5)13-18/h6,8,10-14H,7,9H2,1-5H3,(H,26,27,30,31)
InChIKeyXIJRIVJGLIDUOX-UHFFFAOYSA-N
XLogP4.23
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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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
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
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
N-[2-(3-amino-3-oxopropyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393303
N-[2-(2-amino-2-oxoethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393342

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butylpyrazol-4-yl)-3-[3-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-butylpyrazol-4-yl)-3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one (CID 159260907) is 1-(1-tert-butylpyrazol-4-yl)-3-[3-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-butylpyrazol-4-yl)-3-[3-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-butylpyrazol-4-yl)-3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one is Cc1c(CCC(=O)c2cnn(C(C)(C)C)c2)ccc(-c2ncnc(Nc3cnn(C)c3)n2)c1F.
What is the InChIKey of 1-(1-tert-butylpyrazol-4-yl)-3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one?
The InChIKey is XIJRIVJGLIDUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN8O/c1-15-16(7-9-20(34)17-10-29-33(12-17)24(2,3)4)6-8-19(21(15)25)22-26-14-27-23(31-22)30-18-11-28-32(5)13-18/h6,8,10-14H,7,9H2,1-5H3,(H,26,27,30,31).
What are the key properties of 1-(1-tert-butylpyrazol-4-yl)-3-[3-fluoro-2-methyl-4-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]phenyl]propan-1-one?
1-(1-tert-butylpyrazol-4-yl)-3-[3-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 462.53 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butylpyrazol-4-yl)-3-[3-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 159260907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).