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

C25H28N8O3 — CID 137445086

IUPAC5-tert-butyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,2,4-oxadiazole-3-carboxamide
SMILESCn1cc(Nc2nccc(-c3ccc4c(c3)OCCCC4NC(=O)c3noc(C(C)(C)C)n3)n2)cn1
InChIInChI=1S/C25H28N8O3/c1-25(2,3)23-31-21(32-36-23)22(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)
InChIKeyRLVYSGMHPHIYOZ-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]-1,2,4-oxadiazole-3-carboxamide

5-tert-butyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 137445086) 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]-1,2,4-oxadiazole-3-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]-1,2,4-oxadiazole-3-carboxamide
PubChem CID137445086
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]-1,2,4-oxadiazole-3-carboxamide
SMILESCn1cc(Nc2nccc(-c3ccc4c(c3)OCCCC4NC(=O)c3noc(C(C)(C)C)n3)n2)cn1
InChIInChI=1S/C25H28N8O3/c1-25(2,3)23-31-21(32-36-23)22(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)
InChIKeyRLVYSGMHPHIYOZ-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]-1,2,4-oxadiazole-3-carboxamide with MolForge

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Related Compounds

US10034861, Example 52
CID 132273351
US10034861, Example 128
CID 132273425
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)-1,3,4-oxadiazole-2-carboxamide
CID 135356062
US11491140, Example 128
CID 140830723
(E)-2-Cyano-N-(3-imidazol-1-yl-propyl)-3-[1-phenyl-3-(3-propoxy-phenyl)-1H-pyrazol-4-yl]-acrylamide
CID 6147992
(Z)-2-Cyano-3-[3-(3-ethoxy-phenyl)-1-phenyl-1H-pyrazol-4-yl]-N-(3-imidazol-1-yl-propyl)-acrylamide
CID 12004477
N-[(3S)-3-[[5-amino-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexyl]acetamide
CID 146328518
US10034861, Example 30
CID 132273329
US10034861, Example 43
CID 132273344
(S)-N-(6-(5-(difluoromethyl)-1,2,4-oxadiazol-3-yl)-2,3-dihydrobenzofuran-3-yl)-1-methyl-1H-pyrazole-5-carboxamide
CID 139330775
N-[6-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]-2-methylpyrazole-3-carboxamide
CID 139330777
US12391697, Example 180
CID 156318951

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]-1,2,4-oxadiazole-3-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]-1,2,4-oxadiazole-3-carboxamide (CID 137445086) is 5-tert-butyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,2,4-oxadiazole-3-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]-1,2,4-oxadiazole-3-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]-1,2,4-oxadiazole-3-carboxamide is Cn1cc(Nc2nccc(-c3ccc4c(c3)OCCCC4NC(=O)c3noc(C(C)(C)C)n3)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]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is RLVYSGMHPHIYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O3/c1-25(2,3)23-31-21(32-36-23)22(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]-1,2,4-oxadiazole-3-carboxamide?
5-tert-butyl-N-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,2,4-oxadiazole-3-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]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 137445086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).