5-tert-butyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,3,4-oxadiazole-2-carboxamide

C25H28N8O3 — CID 135356062

IUPAC5-tert-butyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,3,4-oxadiazole-2-carboxamide
SMILESCn1cc(Nc2nccc(-c3ccc4c(c3)OCCCC4NC(=O)c3nnc(C(C)(C)C)o3)n2)cn1
InChIInChI=1S/C25H28N8O3/c1-25(2,3)23-32-31-22(36-23)21(34)29-19-6-5-11-35-20-12-15(7-8-17(19)20)18-9-10-26-24(30-18)28-16-13-27-33(4)14-16/h7-10,12-14,19H,5-6,11H2,1-4H3,(H,29,34)(H,26,28,30)
InChIKeyHPVFCTLMJUUGJB-UHFFFAOYSA-N
MW488.55 g/mol
LogP3.94
Rot. Bonds5

About 5-tert-butyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,3,4-oxadiazole-2-carboxamide

5-tert-butyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 135356062) has the molecular formula C25H28N8O3 and a molecular weight of 488.55 g/mol. Its IUPAC name is 5-tert-butyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID135356062
Molecular FormulaC25H28N8O3
Molecular Weight488.55 g/mol
Exact Mass488.23
IUPAC Name5-tert-butyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,3,4-oxadiazole-2-carboxamide
SMILESCn1cc(Nc2nccc(-c3ccc4c(c3)OCCCC4NC(=O)c3nnc(C(C)(C)C)o3)n2)cn1
InChIInChI=1S/C25H28N8O3/c1-25(2,3)23-32-31-22(36-23)21(34)29-19-6-5-11-35-20-12-15(7-8-17(19)20)18-9-10-26-24(30-18)28-16-13-27-33(4)14-16/h7-10,12-14,19H,5-6,11H2,1-4H3,(H,29,34)(H,26,28,30)
InChIKeyHPVFCTLMJUUGJB-UHFFFAOYSA-N
XLogP3.94
TPSA132.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-tert-butyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,3,4-oxadiazole-2-carboxamide with MolForge

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Related Compounds

5-(tert-butyl)-N-(8-(2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-2,3,4,5-tetrahydrobenzo[b]oxepin-5-yl)-1,2,4-oxadiazole-2-carboxamide
CID 137445086
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4-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3-oxazole-2-carboxamide
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US12415803, Example 18
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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of 5-tert-butyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,3,4-oxadiazole-2-carboxamide (CID 135356062) is 5-tert-butyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,3,4-oxadiazole-2-carboxamide is Cn1cc(Nc2nccc(-c3ccc4c(c3)OCCCC4NC(=O)c3nnc(C(C)(C)C)o3)n2)cn1.
What is the InChIKey of 5-tert-butyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is HPVFCTLMJUUGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O3/c1-25(2,3)23-32-31-22(36-23)21(34)29-19-6-5-11-35-20-12-15(7-8-17(19)20)18-9-10-26-24(30-18)28-16-13-27-33(4)14-16/h7-10,12-14,19H,5-6,11H2,1-4H3,(H,29,34)(H,26,28,30).
What are the key properties of 5-tert-butyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,3,4-oxadiazole-2-carboxamide?
5-tert-butyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 488.55 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 135356062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).