tert-butyl 3-[4-[4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]phenyl]triazol-1-yl]-3-[[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]carbamoyl]azetidine-1-carboxylate

C42H43N11O4 — CID 166352169

IUPACtert-butyl 3-[4-[4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]phenyl]triazol-1-yl]-3-[[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]carbamoyl]azetidine-1-carboxylate
SMILESCc1cc(C)n2ncc(C(=O)Nc3ccc(-c4cn(C5(C(=O)NC(Cc6nc7ccccc7n6C)c6ccccc6)CN(C(=O)OC(C)(C)C)C5)nn4)cc3)c2n1
InChIInChI=1S/C42H43N11O4/c1-26-20-27(2)53-37(44-26)31(22-43-53)38(54)45-30-18-16-29(17-19-30)34-23-52(49-48-34)42(24-51(25-42)40(56)57-41(3,4)5)39(55)47-33(28-12-8-7-9-13-28)21-36-46-32-14-10-11-15-35(32)50(36)6/h7-20,22-23,33H,21,24-25H2,1-6H3,(H,45,54)(H,47,55)
InChIKeyZZHSYLAPVKIZGG-UHFFFAOYSA-N
MW765.88 g/mol
LogP5.79
Rot. Bonds9

About tert-butyl 3-[4-[4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]phenyl]triazol-1-yl]-3-[[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]carbamoyl]azetidine-1-carboxylate

tert-butyl 3-[4-[4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]phenyl]triazol-1-yl]-3-[[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]carbamoyl]azetidine-1-carboxylate (PubChem CID 166352169) has the molecular formula C42H43N11O4 and a molecular weight of 765.88 g/mol. Its IUPAC name is tert-butyl 3-[4-[4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]phenyl]triazol-1-yl]-3-[[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]carbamoyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]phenyl]triazol-1-yl]-3-[[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]carbamoyl]azetidine-1-carboxylate
PubChem CID166352169
Molecular FormulaC42H43N11O4
Molecular Weight765.88 g/mol
Exact Mass765.35
IUPAC Nametert-butyl 3-[4-[4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]phenyl]triazol-1-yl]-3-[[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]carbamoyl]azetidine-1-carboxylate
SMILESCc1cc(C)n2ncc(C(=O)Nc3ccc(-c4cn(C5(C(=O)NC(Cc6nc7ccccc7n6C)c6ccccc6)CN(C(=O)OC(C)(C)C)C5)nn4)cc3)c2n1
InChIInChI=1S/C42H43N11O4/c1-26-20-27(2)53-37(44-26)31(22-43-53)38(54)45-30-18-16-29(17-19-30)34-23-52(49-48-34)42(24-51(25-42)40(56)57-41(3,4)5)39(55)47-33(28-12-8-7-9-13-28)21-36-46-32-14-10-11-15-35(32)50(36)6/h7-20,22-23,33H,21,24-25H2,1-6H3,(H,45,54)(H,47,55)
InChIKeyZZHSYLAPVKIZGG-UHFFFAOYSA-N
XLogP5.79
TPSA166.46 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500765.88
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 3-[4-[4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]phenyl]triazol-1-yl]-3-[[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]carbamoyl]azetidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]phenyl]triazol-1-yl]-3-[[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]carbamoyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]phenyl]triazol-1-yl]-3-[[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]carbamoyl]azetidine-1-carboxylate (CID 166352169) is tert-butyl 3-[4-[4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]phenyl]triazol-1-yl]-3-[[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]carbamoyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]phenyl]triazol-1-yl]-3-[[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]carbamoyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]phenyl]triazol-1-yl]-3-[[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]carbamoyl]azetidine-1-carboxylate is Cc1cc(C)n2ncc(C(=O)Nc3ccc(-c4cn(C5(C(=O)NC(Cc6nc7ccccc7n6C)c6ccccc6)CN(C(=O)OC(C)(C)C)C5)nn4)cc3)c2n1.
What is the InChIKey of tert-butyl 3-[4-[4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]phenyl]triazol-1-yl]-3-[[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]carbamoyl]azetidine-1-carboxylate?
The InChIKey is ZZHSYLAPVKIZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43N11O4/c1-26-20-27(2)53-37(44-26)31(22-43-53)38(54)45-30-18-16-29(17-19-30)34-23-52(49-48-34)42(24-51(25-42)40(56)57-41(3,4)5)39(55)47-33(28-12-8-7-9-13-28)21-36-46-32-14-10-11-15-35(32)50(36)6/h7-20,22-23,33H,21,24-25H2,1-6H3,(H,45,54)(H,47,55).
What are the key properties of tert-butyl 3-[4-[4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]phenyl]triazol-1-yl]-3-[[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]carbamoyl]azetidine-1-carboxylate?
tert-butyl 3-[4-[4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]phenyl]triazol-1-yl]-3-[[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]carbamoyl]azetidine-1-carboxylate has a molecular weight of 765.88 g/mol, XLogP of 5.79, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]phenyl]triazol-1-yl]-3-[[2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]carbamoyl]azetidine-1-carboxylate is sourced from PubChem (CID 166352169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).