5-tert-butyl-N-[(5S)-2-[(2S)-2-hydroxypropyl]-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide

C28H35N9O3 — CID 137358489

IUPAC5-tert-butyl-N-[(5S)-2-[(2S)-2-hydroxypropyl]-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide
SMILESCc1[nH]ncc1Nc1nccc(-c2ccc3c(c2)CN(C[C@H](C)O)CC[C@@H]3NC(=O)c2nnc(C(C)(C)C)o2)n1
InChIInChI=1S/C28H35N9O3/c1-16(38)14-37-11-9-22(31-24(39)25-35-36-26(40-25)28(3,4)5)20-7-6-18(12-19(20)15-37)21-8-10-29-27(32-21)33-23-13-30-34-17(23)2/h6-8,10,12-13,16,22,38H,9,11,14-15H2,1-5H3,(H,30,34)(H,31,39)(H,29,32,33)/t16-,22-/m0/s1
InChIKeyXVIHWUFUBJWABF-AOMKIAJQSA-N
MW545.65 g/mol
LogP3.66
Rot. Bonds7

About 5-tert-butyl-N-[(5S)-2-[(2S)-2-hydroxypropyl]-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide

5-tert-butyl-N-[(5S)-2-[(2S)-2-hydroxypropyl]-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 137358489) has the molecular formula C28H35N9O3 and a molecular weight of 545.65 g/mol. Its IUPAC name is 5-tert-butyl-N-[(5S)-2-[(2S)-2-hydroxypropyl]-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[(5S)-2-[(2S)-2-hydroxypropyl]-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID137358489
Molecular FormulaC28H35N9O3
Molecular Weight545.65 g/mol
Exact Mass545.29
IUPAC Name5-tert-butyl-N-[(5S)-2-[(2S)-2-hydroxypropyl]-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide
SMILESCc1[nH]ncc1Nc1nccc(-c2ccc3c(c2)CN(C[C@H](C)O)CC[C@@H]3NC(=O)c2nnc(C(C)(C)C)o2)n1
InChIInChI=1S/C28H35N9O3/c1-16(38)14-37-11-9-22(31-24(39)25-35-36-26(40-25)28(3,4)5)20-7-6-18(12-19(20)15-37)21-8-10-29-27(32-21)33-23-13-30-34-17(23)2/h6-8,10,12-13,16,22,38H,9,11,14-15H2,1-5H3,(H,30,34)(H,31,39)(H,29,32,33)/t16-,22-/m0/s1
InChIKeyXVIHWUFUBJWABF-AOMKIAJQSA-N
XLogP3.66
TPSA157.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.65
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 5-tert-butyl-N-[(5S)-2-[(2S)-2-hydroxypropyl]-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide with MolForge

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Related Compounds

5-tert-butyl-N-[(5S)-2-[(2S)-2-hydroxypropyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide
CID 135356371
5-tert-butyl-N-[(5S)-2-(2-hydroxypropyl)-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide
CID 135356059
5-tert-butyl-N-[(5S)-2-[(2R)-2-hydroxypropyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide
CID 135356058
1-tert-butyl-N-[(5S)-2-[(2S)-2-hydroxypropyl]-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide
CID 137358087
N-[(5R)-2-methyl-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3,4-oxadiazole-2-carboxamide
CID 137358195
N-[2-methyl-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,3,4-oxadiazole-2-carboxamide
CID 137358437
5-tert-butyl-N-[(5S)-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-3-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide
CID 137358435
5-(3,3-difluorocyclobutyl)-N-[2-methyl-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide
CID 137358434
1-tert-butyl-N-[(5R)-2-(2-hydroxyethyl)-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide
CID 137358249
1-tert-butyl-N-[(5R)-2-(2-methoxyethyl)-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]triazole-4-carboxamide
CID 137358522
5-tert-butyl-N-[(5S)-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(2-hydroxyethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide
CID 135355969
5-tert-butyl-N-[(5S)-2-(oxetan-3-yl)-8-[2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide
CID 135356002

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(5S)-2-[(2S)-2-hydroxypropyl]-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of 5-tert-butyl-N-[(5S)-2-[(2S)-2-hydroxypropyl]-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide (CID 137358489) is 5-tert-butyl-N-[(5S)-2-[(2S)-2-hydroxypropyl]-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[(5S)-2-[(2S)-2-hydroxypropyl]-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[(5S)-2-[(2S)-2-hydroxypropyl]-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide is Cc1[nH]ncc1Nc1nccc(-c2ccc3c(c2)CN(C[C@H](C)O)CC[C@@H]3NC(=O)c2nnc(C(C)(C)C)o2)n1.
What is the InChIKey of 5-tert-butyl-N-[(5S)-2-[(2S)-2-hydroxypropyl]-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is XVIHWUFUBJWABF-AOMKIAJQSA-N. The full InChI is InChI=1S/C28H35N9O3/c1-16(38)14-37-11-9-22(31-24(39)25-35-36-26(40-25)28(3,4)5)20-7-6-18(12-19(20)15-37)21-8-10-29-27(32-21)33-23-13-30-34-17(23)2/h6-8,10,12-13,16,22,38H,9,11,14-15H2,1-5H3,(H,30,34)(H,31,39)(H,29,32,33)/t16-,22-/m0/s1.
What are the key properties of 5-tert-butyl-N-[(5S)-2-[(2S)-2-hydroxypropyl]-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide?
5-tert-butyl-N-[(5S)-2-[(2S)-2-hydroxypropyl]-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 545.65 g/mol, XLogP of 3.66, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[(5S)-2-[(2S)-2-hydroxypropyl]-8-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 137358489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).