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

C18H20BrN5O2 — CID 21068477

IUPACtert-butyl N-(3-bromo-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(pyridin-3-ylmethyl)carbamate
SMILESCc1cc(N(Cc2cccnc2)C(=O)OC(C)(C)C)n2ncc(Br)c2n1
InChIInChI=1S/C18H20BrN5O2/c1-12-8-15(24-16(22-12)14(19)10-21-24)23(17(25)26-18(2,3)4)11-13-6-5-7-20-9-13/h5-10H,11H2,1-4H3
InChIKeyKGYAPDDHEPAGAC-UHFFFAOYSA-N
MW418.30 g/mol
LogP4.14
Rot. Bonds3

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

tert-butyl N-(3-bromo-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(pyridin-3-ylmethyl)carbamate (PubChem CID 21068477) has the molecular formula C18H20BrN5O2 and a molecular weight of 418.30 g/mol. Its IUPAC name is tert-butyl N-(3-bromo-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(pyridin-3-ylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-bromo-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(pyridin-3-ylmethyl)carbamate
PubChem CID21068477
Molecular FormulaC18H20BrN5O2
Molecular Weight418.30 g/mol
Exact Mass417.08
IUPAC Nametert-butyl N-(3-bromo-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(pyridin-3-ylmethyl)carbamate
SMILESCc1cc(N(Cc2cccnc2)C(=O)OC(C)(C)C)n2ncc(Br)c2n1
InChIInChI=1S/C18H20BrN5O2/c1-12-8-15(24-16(22-12)14(19)10-21-24)23(17(25)26-18(2,3)4)11-13-6-5-7-20-9-13/h5-10H,11H2,1-4H3
InChIKeyKGYAPDDHEPAGAC-UHFFFAOYSA-N
XLogP4.14
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.30
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-(3-bromo-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-7-yl)-N-(2-hydroxyethyl)carbamate
CID 90176084
[(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;tert-butyl N-[3-bromo-5-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate
CID 157367955
[(1S,2S)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;tert-butyl N-[3-bromo-5-[[(1S,2S)-2-(hydroxymethyl)cyclohexyl]methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate
CID 158022459
tert-butyl N-(3-bromo-5-phenoxypyrazolo[1,5-a]pyrimidin-7-yl)-N-(2-methoxyethyl)carbamate
CID 118458700
[1-[(3-bromo-5-phenoxypyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropan-2-yl] tert-butyl carbonate
CID 118452832
prop-1-en-2-yl N-[3-bromo-5-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate
CID 89373654
tert-butyl 2-(3-bromo-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-3-pyridin-3-ylpropanoate
CID 59669246
tert-butyl N-(3-ethenyl-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N-propylcarbamate
CID 126491491
tert-butyl N-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)carbamate
CID 63788521
tert-butyl N-[5-(4-acetylpiperazin-1-yl)-3-bromo-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[(2-methyl-4-pyridinyl)methyl]carbamate
CID 140927968
tert-butyl N-[3-bromo-5-(2,3-difluorophenoxy)pyrazolo[1,5-a]pyrimidin-7-yl]-N-[2-(4-fluoropiperidin-1-yl)ethyl]carbamate
CID 118458710
tert-butyl N-(5-chloro-3-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[(4-pyridin-2-ylphenyl)methyl]carbamate
CID 166529619

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-bromo-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(pyridin-3-ylmethyl)carbamate?
The IUPAC name of tert-butyl N-(3-bromo-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(pyridin-3-ylmethyl)carbamate (CID 21068477) is tert-butyl N-(3-bromo-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(pyridin-3-ylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-(3-bromo-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(pyridin-3-ylmethyl)carbamate?
The canonical SMILES for tert-butyl N-(3-bromo-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(pyridin-3-ylmethyl)carbamate is Cc1cc(N(Cc2cccnc2)C(=O)OC(C)(C)C)n2ncc(Br)c2n1.
What is the InChIKey of tert-butyl N-(3-bromo-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(pyridin-3-ylmethyl)carbamate?
The InChIKey is KGYAPDDHEPAGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN5O2/c1-12-8-15(24-16(22-12)14(19)10-21-24)23(17(25)26-18(2,3)4)11-13-6-5-7-20-9-13/h5-10H,11H2,1-4H3.
What are the key properties of tert-butyl N-(3-bromo-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(pyridin-3-ylmethyl)carbamate?
tert-butyl N-(3-bromo-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(pyridin-3-ylmethyl)carbamate has a molecular weight of 418.30 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-bromo-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(pyridin-3-ylmethyl)carbamate is sourced from PubChem (CID 21068477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).