tert-butyl N-[3-cyclopropyl-5-(methylamino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-fluorophenyl)carbamate

C21H24FN5O2 — CID 155693808

IUPACtert-butyl N-[3-cyclopropyl-5-(methylamino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-fluorophenyl)carbamate
SMILESCNc1cc(N(C(=O)OC(C)(C)C)c2cccc(F)c2)n2ncc(C3CC3)c2n1
InChIInChI=1S/C21H24FN5O2/c1-21(2,3)29-20(28)26(15-7-5-6-14(22)10-15)18-11-17(23-4)25-19-16(13-8-9-13)12-24-27(18)19/h5-7,10-13H,8-9H2,1-4H3,(H,23,25)
InChIKeyAJVJFKQVQZEXPR-UHFFFAOYSA-N
MW397.45 g/mol
LogP4.86
Rot. Bonds4

About tert-butyl N-[3-cyclopropyl-5-(methylamino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-fluorophenyl)carbamate

tert-butyl N-[3-cyclopropyl-5-(methylamino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-fluorophenyl)carbamate (PubChem CID 155693808) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is tert-butyl N-[3-cyclopropyl-5-(methylamino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-fluorophenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-cyclopropyl-5-(methylamino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-fluorophenyl)carbamate
PubChem CID155693808
Molecular FormulaC21H24FN5O2
Molecular Weight397.45 g/mol
Exact Mass397.19
IUPAC Nametert-butyl N-[3-cyclopropyl-5-(methylamino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-fluorophenyl)carbamate
SMILESCNc1cc(N(C(=O)OC(C)(C)C)c2cccc(F)c2)n2ncc(C3CC3)c2n1
InChIInChI=1S/C21H24FN5O2/c1-21(2,3)29-20(28)26(15-7-5-6-14(22)10-15)18-11-17(23-4)25-19-16(13-8-9-13)12-24-27(18)19/h5-7,10-13H,8-9H2,1-4H3,(H,23,25)
InChIKeyAJVJFKQVQZEXPR-UHFFFAOYSA-N
XLogP4.86
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-cyclopropyl-5-(methylamino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-fluorophenyl)carbamate?
The IUPAC name of tert-butyl N-[3-cyclopropyl-5-(methylamino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-fluorophenyl)carbamate (CID 155693808) is tert-butyl N-[3-cyclopropyl-5-(methylamino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-fluorophenyl)carbamate.
What is the SMILES notation for tert-butyl N-[3-cyclopropyl-5-(methylamino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-fluorophenyl)carbamate?
The canonical SMILES for tert-butyl N-[3-cyclopropyl-5-(methylamino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-fluorophenyl)carbamate is CNc1cc(N(C(=O)OC(C)(C)C)c2cccc(F)c2)n2ncc(C3CC3)c2n1.
What is the InChIKey of tert-butyl N-[3-cyclopropyl-5-(methylamino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-fluorophenyl)carbamate?
The InChIKey is AJVJFKQVQZEXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O2/c1-21(2,3)29-20(28)26(15-7-5-6-14(22)10-15)18-11-17(23-4)25-19-16(13-8-9-13)12-24-27(18)19/h5-7,10-13H,8-9H2,1-4H3,(H,23,25).
What are the key properties of tert-butyl N-[3-cyclopropyl-5-(methylamino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-fluorophenyl)carbamate?
tert-butyl N-[3-cyclopropyl-5-(methylamino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-fluorophenyl)carbamate has a molecular weight of 397.45 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-cyclopropyl-5-(methylamino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-fluorophenyl)carbamate is sourced from PubChem (CID 155693808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).