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

C31H39N9O4 — CID 135356525

IUPACtert-butyl 5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
SMILESCCn1cc(Nc2nccc(-c3ccc4c(c3)CN(C(=O)OC(C)(C)C)CCC4NC(=O)c3noc(C(C)(C)C)n3)n2)cn1
InChIInChI=1S/C31H39N9O4/c1-8-40-18-21(16-33-40)34-28-32-13-11-23(36-28)19-9-10-22-20(15-19)17-39(29(42)43-31(5,6)7)14-12-24(22)35-26(41)25-37-27(44-38-25)30(2,3)4/h9-11,13,15-16,18,24H,8,12,14,17H2,1-7H3,(H,35,41)(H,32,34,36)
InChIKeyAGAAPNULJZNEID-UHFFFAOYSA-N
MW601.71 g/mol
LogP5.40
Rot. Bonds6

About tert-butyl 5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-8-[2-[(1-ethylpyrazol-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-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate (PubChem CID 135356525) has the molecular formula C31H39N9O4 and a molecular weight of 601.71 g/mol. Its IUPAC name is tert-butyl 5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-8-[2-[(1-ethylpyrazol-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-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
PubChem CID135356525
Molecular FormulaC31H39N9O4
Molecular Weight601.71 g/mol
Exact Mass601.31
IUPAC Nametert-butyl 5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-8-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
SMILESCCn1cc(Nc2nccc(-c3ccc4c(c3)CN(C(=O)OC(C)(C)C)CCC4NC(=O)c3noc(C(C)(C)C)n3)n2)cn1
InChIInChI=1S/C31H39N9O4/c1-8-40-18-21(16-33-40)34-28-32-13-11-23(36-28)19-9-10-22-20(15-19)17-39(29(42)43-31(5,6)7)14-12-24(22)35-26(41)25-37-27(44-38-25)30(2,3)4/h9-11,13,15-16,18,24H,8,12,14,17H2,1-7H3,(H,35,41)(H,32,34,36)
InChIKeyAGAAPNULJZNEID-UHFFFAOYSA-N
XLogP5.40
TPSA153.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500601.71
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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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-ethylpyrazol-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-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate (CID 135356525) is tert-butyl 5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-8-[2-[(1-ethylpyrazol-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-ethylpyrazol-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-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate is CCn1cc(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-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate?
The InChIKey is AGAAPNULJZNEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N9O4/c1-8-40-18-21(16-33-40)34-28-32-13-11-23(36-28)19-9-10-22-20(15-19)17-39(29(42)43-31(5,6)7)14-12-24(22)35-26(41)25-37-27(44-38-25)30(2,3)4/h9-11,13,15-16,18,24H,8,12,14,17H2,1-7H3,(H,35,41)(H,32,34,36).
What are the key properties of tert-butyl 5-[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]-8-[2-[(1-ethylpyrazol-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-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate has a molecular weight of 601.71 g/mol, XLogP of 5.40, 6 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-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate is sourced from PubChem (CID 135356525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).