1-(1-tert-butyltriazol-4-yl)-2-[3-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]ethanone

C27H33N9O — CID 147908406

IUPAC1-(1-tert-butyltriazol-4-yl)-2-[3-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]ethanone
SMILESCN1CCc2cc(-c3ccnc(Nc4cnn(C)c4)n3)ccc2C(CC(=O)c2cn(C(C)(C)C)nn2)C1
InChIInChI=1S/C27H33N9O/c1-27(2,3)36-17-24(32-33-36)25(37)13-20-15-34(4)11-9-18-12-19(6-7-22(18)20)23-8-10-28-26(31-23)30-21-14-29-35(5)16-21/h6-8,10,12,14,16-17,20H,9,11,13,15H2,1-5H3,(H,28,30,31)
InChIKeyIFQHYHHHFJBPJO-UHFFFAOYSA-N
MW499.62 g/mol
LogP3.81
Rot. Bonds6

About 1-(1-tert-butyltriazol-4-yl)-2-[3-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]ethanone

1-(1-tert-butyltriazol-4-yl)-2-[3-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]ethanone (PubChem CID 147908406) has the molecular formula C27H33N9O and a molecular weight of 499.62 g/mol. Its IUPAC name is 1-(1-tert-butyltriazol-4-yl)-2-[3-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]ethanone.

Molecular Properties

Compound Name1-(1-tert-butyltriazol-4-yl)-2-[3-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]ethanone
PubChem CID147908406
Molecular FormulaC27H33N9O
Molecular Weight499.62 g/mol
Exact Mass499.28
IUPAC Name1-(1-tert-butyltriazol-4-yl)-2-[3-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]ethanone
SMILESCN1CCc2cc(-c3ccnc(Nc4cnn(C)c4)n3)ccc2C(CC(=O)c2cn(C(C)(C)C)nn2)C1
InChIInChI=1S/C27H33N9O/c1-27(2,3)36-17-24(32-33-36)25(37)13-20-15-34(4)11-9-18-12-19(6-7-22(18)20)23-8-10-28-26(31-23)30-21-14-29-35(5)16-21/h6-8,10,12,14,16-17,20H,9,11,13,15H2,1-5H3,(H,28,30,31)
InChIKeyIFQHYHHHFJBPJO-UHFFFAOYSA-N
XLogP3.81
TPSA106.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-(1-tert-butyltriazol-4-yl)-2-[3-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]ethanone with MolForge

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Related Compounds

Biib-091
CID 135355941
1-tert-butyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide
CID 135355847
1-(4-((1H-pyrazol-1-yl)methyl)benzyl)-N-((6-amino-2,4-dimethylpyridin-3-yl)methyl)-1H-imidazole-4-carboxamide
CID 56836188
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
1-tert-butyl-N-[[2-methyl-4-[5-(4-prop-2-enoylpiperazin-1-yl)pyrimidin-4-yl]phenyl]methyl]triazole-4-carboxamide
CID 162725201

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyltriazol-4-yl)-2-[3-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]ethanone?
The IUPAC name of 1-(1-tert-butyltriazol-4-yl)-2-[3-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]ethanone (CID 147908406) is 1-(1-tert-butyltriazol-4-yl)-2-[3-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]ethanone.
What is the SMILES notation for 1-(1-tert-butyltriazol-4-yl)-2-[3-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]ethanone?
The canonical SMILES for 1-(1-tert-butyltriazol-4-yl)-2-[3-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]ethanone is CN1CCc2cc(-c3ccnc(Nc4cnn(C)c4)n3)ccc2C(CC(=O)c2cn(C(C)(C)C)nn2)C1.
What is the InChIKey of 1-(1-tert-butyltriazol-4-yl)-2-[3-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]ethanone?
The InChIKey is IFQHYHHHFJBPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N9O/c1-27(2,3)36-17-24(32-33-36)25(37)13-20-15-34(4)11-9-18-12-19(6-7-22(18)20)23-8-10-28-26(31-23)30-21-14-29-35(5)16-21/h6-8,10,12,14,16-17,20H,9,11,13,15H2,1-5H3,(H,28,30,31).
What are the key properties of 1-(1-tert-butyltriazol-4-yl)-2-[3-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]ethanone?
1-(1-tert-butyltriazol-4-yl)-2-[3-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]ethanone has a molecular weight of 499.62 g/mol, XLogP of 3.81, 6 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)-2-[3-methyl-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-5-yl]ethanone is sourced from PubChem (CID 147908406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).