tert-butyl N-[1-[4-(5,7-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]cyclobutyl]carbamate

C29H32N4O2 — CID 118473737

IUPACtert-butyl N-[1-[4-(5,7-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]cyclobutyl]carbamate
SMILESCc1cc(C)n2nc(-c3ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc3)c(-c3ccccc3)c2n1
InChIInChI=1S/C29H32N4O2/c1-19-18-20(2)33-26(30-19)24(21-10-7-6-8-11-21)25(32-33)22-12-14-23(15-13-22)29(16-9-17-29)31-27(34)35-28(3,4)5/h6-8,10-15,18H,9,16-17H2,1-5H3,(H,31,34)
InChIKeyAZGIMXYQITZYJG-UHFFFAOYSA-N
MW468.60 g/mol
LogP6.58
Rot. Bonds4

About tert-butyl N-[1-[4-(5,7-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]cyclobutyl]carbamate

tert-butyl N-[1-[4-(5,7-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]cyclobutyl]carbamate (PubChem CID 118473737) has the molecular formula C29H32N4O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(5,7-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(5,7-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]cyclobutyl]carbamate
PubChem CID118473737
Molecular FormulaC29H32N4O2
Molecular Weight468.60 g/mol
Exact Mass468.25
IUPAC Nametert-butyl N-[1-[4-(5,7-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]cyclobutyl]carbamate
SMILESCc1cc(C)n2nc(-c3ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc3)c(-c3ccccc3)c2n1
InChIInChI=1S/C29H32N4O2/c1-19-18-20(2)33-26(30-19)24(21-10-7-6-8-11-21)25(32-33)22-12-14-23(15-13-22)29(16-9-17-29)31-27(34)35-28(3,4)5/h6-8,10-15,18H,9,16-17H2,1-5H3,(H,31,34)
InChIKeyAZGIMXYQITZYJG-UHFFFAOYSA-N
XLogP6.58
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(5,7-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-(5,7-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]cyclobutyl]carbamate (CID 118473737) is tert-butyl N-[1-[4-(5,7-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(5,7-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-(5,7-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]cyclobutyl]carbamate is Cc1cc(C)n2nc(-c3ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc3)c(-c3ccccc3)c2n1.
What is the InChIKey of tert-butyl N-[1-[4-(5,7-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]cyclobutyl]carbamate?
The InChIKey is AZGIMXYQITZYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O2/c1-19-18-20(2)33-26(30-19)24(21-10-7-6-8-11-21)25(32-33)22-12-14-23(15-13-22)29(16-9-17-29)31-27(34)35-28(3,4)5/h6-8,10-15,18H,9,16-17H2,1-5H3,(H,31,34).
What are the key properties of tert-butyl N-[1-[4-(5,7-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]cyclobutyl]carbamate?
tert-butyl N-[1-[4-(5,7-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]cyclobutyl]carbamate has a molecular weight of 468.60 g/mol, XLogP of 6.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-(5,7-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 118473737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).