tert-butyl 5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate

C30H37N9O4 — CID 135356265

IUPACtert-butyl 5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
SMILESCn1cc(Nc2nccc(-c3ccc4c(c3)CN(C(=O)OC(C)(C)C)CCC4NC(=O)c3noc(C(C)(C)C)n3)n2)cn1
InChIInChI=1S/C30H37N9O4/c1-29(2,3)26-36-24(37-43-26)25(40)34-23-11-13-39(28(41)42-30(4,5)6)16-19-14-18(8-9-21(19)23)22-10-12-31-27(35-22)33-20-15-32-38(7)17-20/h8-10,12,14-15,17,23H,11,13,16H2,1-7H3,(H,34,40)(H,31,33,35)
InChIKeyVXMJEXHIDWCWGZ-UHFFFAOYSA-N
MW587.69 g/mol
LogP4.91
Rot. Bonds5

About tert-butyl 5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate

tert-butyl 5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate (PubChem CID 135356265) has the molecular formula C30H37N9O4 and a molecular weight of 587.69 g/mol. Its IUPAC name is tert-butyl 5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
PubChem CID135356265
Molecular FormulaC30H37N9O4
Molecular Weight587.69 g/mol
Exact Mass587.30
IUPAC Nametert-butyl 5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
SMILESCn1cc(Nc2nccc(-c3ccc4c(c3)CN(C(=O)OC(C)(C)C)CCC4NC(=O)c3noc(C(C)(C)C)n3)n2)cn1
InChIInChI=1S/C30H37N9O4/c1-29(2,3)26-36-24(37-43-26)25(40)34-23-11-13-39(28(41)42-30(4,5)6)16-19-14-18(8-9-21(19)23)22-10-12-31-27(35-22)33-20-15-32-38(7)17-20/h8-10,12,14-15,17,23H,11,13,16H2,1-7H3,(H,34,40)(H,31,33,35)
InChIKeyVXMJEXHIDWCWGZ-UHFFFAOYSA-N
XLogP4.91
TPSA153.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.69
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate?
The IUPAC name of tert-butyl 5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate (CID 135356265) is tert-butyl 5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate?
The canonical SMILES for tert-butyl 5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate is Cn1cc(Nc2nccc(-c3ccc4c(c3)CN(C(=O)OC(C)(C)C)CCC4NC(=O)c3noc(C(C)(C)C)n3)n2)cn1.
What is the InChIKey of tert-butyl 5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate?
The InChIKey is VXMJEXHIDWCWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N9O4/c1-29(2,3)26-36-24(37-43-26)25(40)34-23-11-13-39(28(41)42-30(4,5)6)16-19-14-18(8-9-21(19)23)22-10-12-31-27(35-22)33-20-15-32-38(7)17-20/h8-10,12,14-15,17,23H,11,13,16H2,1-7H3,(H,34,40)(H,31,33,35).
What are the key properties of tert-butyl 5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate?
tert-butyl 5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate has a molecular weight of 587.69 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate is sourced from PubChem (CID 135356265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).