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

C25H32BrN7O3 — CID 140927968

IUPACtert-butyl N-[5-(4-acetylpiperazin-1-yl)-3-bromo-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[(2-methyl-4-pyridinyl)methyl]carbamate
SMILESCC(=O)N1CCN(c2cc(N(Cc3ccnc(C)c3)C(=O)OC(C)(C)C)n3nc(C)c(Br)c3n2)CC1
InChIInChI=1S/C25H32BrN7O3/c1-16-13-19(7-8-27-16)15-32(24(35)36-25(4,5)6)21-14-20(28-23-22(26)17(2)29-33(21)23)31-11-9-30(10-12-31)18(3)34/h7-8,13-14H,9-12,15H2,1-6H3
InChIKeyPCVROEGTLOOSLX-UHFFFAOYSA-N
MW558.48 g/mol
LogP4.11
Rot. Bonds4

About 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

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 (PubChem CID 140927968) has the molecular formula C25H32BrN7O3 and a molecular weight of 558.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl N-[5-(4-acetylpiperazin-1-yl)-3-bromo-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[(2-methyl-4-pyridinyl)methyl]carbamate
PubChem CID140927968
Molecular FormulaC25H32BrN7O3
Molecular Weight558.48 g/mol
Exact Mass557.17
IUPAC Nametert-butyl N-[5-(4-acetylpiperazin-1-yl)-3-bromo-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[(2-methyl-4-pyridinyl)methyl]carbamate
SMILESCC(=O)N1CCN(c2cc(N(Cc3ccnc(C)c3)C(=O)OC(C)(C)C)n3nc(C)c(Br)c3n2)CC1
InChIInChI=1S/C25H32BrN7O3/c1-16-13-19(7-8-27-16)15-32(24(35)36-25(4,5)6)21-14-20(28-23-22(26)17(2)29-33(21)23)31-11-9-30(10-12-31)18(3)34/h7-8,13-14H,9-12,15H2,1-6H3
InChIKeyPCVROEGTLOOSLX-UHFFFAOYSA-N
XLogP4.11
TPSA96.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.48
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[5-(4-acetylpiperazin-1-yl)-3-(1,3-dimethylindazol-5-yl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[(2-methyl-4-pyridinyl)methyl]carbamate
CID 140927969
[5-(4-acetylpiperazin-1-yl)-3-[4-chloro-3-(methylcarbamoyl)phenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methyl-4-pyridinyl)methyl]carbamic acid
CID 135356534
[5-(4-acetylpiperazin-1-yl)-3-bromo-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamic acid
CID 135356470
tert-butyl N-(4-fluoro-5-formylpyrimidin-2-yl)-N-[(2-methyl-4-pyridinyl)methyl]carbamate
CID 58259470
[5-(4-acetylpiperazin-1-yl)-3-(4-methoxy-3-methylsulfonylphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[(3-methylsulfonylphenyl)methyl]carbamic acid
CID 135356732
tert-butyl N-(3-bromo-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(pyridin-3-ylmethyl)carbamate
CID 21068477
5-[5-(4-acetylpiperazin-1-yl)-2-methyl-7-[(2-methyl-4-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-chloro-N-methylbenzamide
CID 135356958
tert-butyl N-[5-(hydroxymethyl)-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[[3-(1-methylimidazol-2-yl)phenyl]methyl]carbamate;ethane
CID 142623599
tert-butyl N-[5-(3,3-difluoroazetidin-1-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate
CID 140927957
tert-butyl 2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]acetate;2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]acetamide
CID 162087129
(2S)-1-[(2-bromo-4-pyridinyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 97173979
tert-butyl 4-(3-bromo-4-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 176508616

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CCN(c2cc(N(Cc3ccnc(C)c3)C(=O)OC(C)(C)C)n3nc(C)c(Br)c3n2)CC1.
What is the InChIKey of 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?
The InChIKey is PCVROEGTLOOSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BrN7O3/c1-16-13-19(7-8-27-16)15-32(24(35)36-25(4,5)6)21-14-20(28-23-22(26)17(2)29-33(21)23)31-11-9-30(10-12-31)18(3)34/h7-8,13-14H,9-12,15H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 558.48 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140927968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).