5-tert-butyl-N-[(5S)-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide

C29H35N9O3 — CID 135355778

IUPAC5-tert-butyl-N-[(5S)-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide
SMILESCCn1cc(Nc2nccc(-c3ccc4c(c3)CN(C3COC3)CC[C@@H]4NC(=O)c3noc(C(C)(C)C)n3)n2)cn1
InChIInChI=1S/C29H35N9O3/c1-5-38-15-20(13-31-38)32-28-30-10-8-23(34-28)18-6-7-22-19(12-18)14-37(21-16-40-17-21)11-9-24(22)33-26(39)25-35-27(41-36-25)29(2,3)4/h6-8,10,12-13,15,21,24H,5,9,11,14,16-17H2,1-4H3,(H,33,39)(H,30,32,34)/t24-/m0/s1
InChIKeyBJRWYEDDYTUSEK-DEOSSOPVSA-N
MW557.66 g/mol
LogP3.86
Rot. Bonds7

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

5-tert-butyl-N-[(5S)-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 135355778) has the molecular formula C29H35N9O3 and a molecular weight of 557.66 g/mol. Its IUPAC name is 5-tert-butyl-N-[(5S)-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[(5S)-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID135355778
Molecular FormulaC29H35N9O3
Molecular Weight557.66 g/mol
Exact Mass557.29
IUPAC Name5-tert-butyl-N-[(5S)-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide
SMILESCCn1cc(Nc2nccc(-c3ccc4c(c3)CN(C3COC3)CC[C@@H]4NC(=O)c3noc(C(C)(C)C)n3)n2)cn1
InChIInChI=1S/C29H35N9O3/c1-5-38-15-20(13-31-38)32-28-30-10-8-23(34-28)18-6-7-22-19(12-18)14-37(21-16-40-17-21)11-9-24(22)33-26(39)25-35-27(41-36-25)29(2,3)4/h6-8,10,12-13,15,21,24H,5,9,11,14,16-17H2,1-4H3,(H,33,39)(H,30,32,34)/t24-/m0/s1
InChIKeyBJRWYEDDYTUSEK-DEOSSOPVSA-N
XLogP3.86
TPSA136.12 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.66
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(5S)-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[(5S)-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide (CID 135355778) is 5-tert-butyl-N-[(5S)-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[(5S)-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[(5S)-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide is CCn1cc(Nc2nccc(-c3ccc4c(c3)CN(C3COC3)CC[C@@H]4NC(=O)c3noc(C(C)(C)C)n3)n2)cn1.
What is the InChIKey of 5-tert-butyl-N-[(5S)-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is BJRWYEDDYTUSEK-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H35N9O3/c1-5-38-15-20(13-31-38)32-28-30-10-8-23(34-28)18-6-7-22-19(12-18)14-37(21-16-40-17-21)11-9-24(22)33-26(39)25-35-27(41-36-25)29(2,3)4/h6-8,10,12-13,15,21,24H,5,9,11,14,16-17H2,1-4H3,(H,33,39)(H,30,32,34)/t24-/m0/s1.
What are the key properties of 5-tert-butyl-N-[(5S)-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide?
5-tert-butyl-N-[(5S)-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 557.66 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[(5S)-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 135355778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).