tert-butyl N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylcarbamate

C21H25BrClN5O2 — CID 21068496

IUPACtert-butyl N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylcarbamate
SMILESCN(CCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)C(=O)OC(C)(C)C
InChIInChI=1S/C21H25BrClN5O2/c1-21(2,3)30-20(29)27(4)11-7-10-24-18-12-17(14-8-5-6-9-16(14)23)26-19-15(22)13-25-28(18)19/h5-6,8-9,12-13,24H,7,10-11H2,1-4H3
InChIKeyFOCVWQRXOSGTHE-UHFFFAOYSA-N
MW494.82 g/mol
LogP5.48
Rot. Bonds6

About tert-butyl N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylcarbamate

tert-butyl N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylcarbamate (PubChem CID 21068496) has the molecular formula C21H25BrClN5O2 and a molecular weight of 494.82 g/mol. Its IUPAC name is tert-butyl N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylcarbamate
PubChem CID21068496
Molecular FormulaC21H25BrClN5O2
Molecular Weight494.82 g/mol
Exact Mass493.09
IUPAC Nametert-butyl N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylcarbamate
SMILESCN(CCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)C(=O)OC(C)(C)C
InChIInChI=1S/C21H25BrClN5O2/c1-21(2,3)30-20(29)27(4)11-7-10-24-18-12-17(14-8-5-6-9-16(14)23)26-19-15(22)13-25-28(18)19/h5-6,8-9,12-13,24H,7,10-11H2,1-4H3
InChIKeyFOCVWQRXOSGTHE-UHFFFAOYSA-N
XLogP5.48
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.82
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylcarbamate (CID 21068496) is tert-butyl N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylcarbamate is CN(CCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylcarbamate?
The InChIKey is FOCVWQRXOSGTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrClN5O2/c1-21(2,3)30-20(29)27(4)11-7-10-24-18-12-17(14-8-5-6-9-16(14)23)26-19-15(22)13-25-28(18)19/h5-6,8-9,12-13,24H,7,10-11H2,1-4H3.
What are the key properties of tert-butyl N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylcarbamate?
tert-butyl N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylcarbamate has a molecular weight of 494.82 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylcarbamate is sourced from PubChem (CID 21068496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).