tert-butyl N-[3-bromo-5-(2-methylsulfanylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate

C24H24BrN5O2S — CID 21068476

IUPACtert-butyl N-[3-bromo-5-(2-methylsulfanylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate
SMILESCSc1ccccc1-c1cc(N(Cc2cccnc2)C(=O)OC(C)(C)C)n2ncc(Br)c2n1
InChIInChI=1S/C24H24BrN5O2S/c1-24(2,3)32-23(31)29(15-16-8-7-11-26-13-16)21-12-19(17-9-5-6-10-20(17)33-4)28-22-18(25)14-27-30(21)22/h5-14H,15H2,1-4H3
InChIKeyRDIJTHZUIOAMSE-UHFFFAOYSA-N
MW526.46 g/mol
LogP6.22
Rot. Bonds5

About tert-butyl N-[3-bromo-5-(2-methylsulfanylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate

tert-butyl N-[3-bromo-5-(2-methylsulfanylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate (PubChem CID 21068476) has the molecular formula C24H24BrN5O2S and a molecular weight of 526.46 g/mol. Its IUPAC name is tert-butyl N-[3-bromo-5-(2-methylsulfanylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-bromo-5-(2-methylsulfanylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate
PubChem CID21068476
Molecular FormulaC24H24BrN5O2S
Molecular Weight526.46 g/mol
Exact Mass525.08
IUPAC Nametert-butyl N-[3-bromo-5-(2-methylsulfanylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate
SMILESCSc1ccccc1-c1cc(N(Cc2cccnc2)C(=O)OC(C)(C)C)n2ncc(Br)c2n1
InChIInChI=1S/C24H24BrN5O2S/c1-24(2,3)32-23(31)29(15-16-8-7-11-26-13-16)21-12-19(17-9-5-6-10-20(17)33-4)28-22-18(25)14-27-30(21)22/h5-14H,15H2,1-4H3
InChIKeyRDIJTHZUIOAMSE-UHFFFAOYSA-N
XLogP6.22
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.46
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-bromo-5-(2-methylsulfanylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate?
The IUPAC name of tert-butyl N-[3-bromo-5-(2-methylsulfanylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate (CID 21068476) is tert-butyl N-[3-bromo-5-(2-methylsulfanylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-[3-bromo-5-(2-methylsulfanylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate?
The canonical SMILES for tert-butyl N-[3-bromo-5-(2-methylsulfanylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate is CSc1ccccc1-c1cc(N(Cc2cccnc2)C(=O)OC(C)(C)C)n2ncc(Br)c2n1.
What is the InChIKey of tert-butyl N-[3-bromo-5-(2-methylsulfanylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate?
The InChIKey is RDIJTHZUIOAMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN5O2S/c1-24(2,3)32-23(31)29(15-16-8-7-11-26-13-16)21-12-19(17-9-5-6-10-20(17)33-4)28-22-18(25)14-27-30(21)22/h5-14H,15H2,1-4H3.
What are the key properties of tert-butyl N-[3-bromo-5-(2-methylsulfanylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate?
tert-butyl N-[3-bromo-5-(2-methylsulfanylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate has a molecular weight of 526.46 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-bromo-5-(2-methylsulfanylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate is sourced from PubChem (CID 21068476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).