tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetate

C19H21N5O3 — CID 135318480

IUPACtert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetate
SMILESCC(=O)c1nn(CC(=O)OC(C)(C)C)c2cnc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C19H21N5O3/c1-11(25)18-14-6-15(13-7-20-12(2)21-8-13)22-9-16(14)24(23-18)10-17(26)27-19(3,4)5/h6-9H,10H2,1-5H3
InChIKeyIRNZTNXUTKMFKP-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.74
Rot. Bonds4

About tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetate

tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetate (PubChem CID 135318480) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetate
PubChem CID135318480
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Nametert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetate
SMILESCC(=O)c1nn(CC(=O)OC(C)(C)C)c2cnc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C19H21N5O3/c1-11(25)18-14-6-15(13-7-20-12(2)21-8-13)22-9-16(14)24(23-18)10-17(26)27-19(3,4)5/h6-9H,10H2,1-5H3
InChIKeyIRNZTNXUTKMFKP-UHFFFAOYSA-N
XLogP2.74
TPSA99.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 2-[3-acetyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetate
CID 142420428
tert-butyl 2-[3-acetyl-6-(dimethylcarbamoyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate
CID 126643359
tert-butyl 2-[3-acetyl-5-[2-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]indazol-1-yl]acetate
CID 126623181
tert-butyl 2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate
CID 142420387
1-[1-(2,2-dimethylpropyl)-5-[2-(trifluoromethoxy)pyrimidin-5-yl]pyrazolo[3,4-c]pyridin-3-yl]ethanone
CID 156566542
tert-butyl 2-[3-iodo-5-(2-methylpyrimidin-5-yl)thieno[3,2-c]pyrazol-1-yl]acetate
CID 126643408
2-[3-acetyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetic acid
CID 135317873
2-[3-acetyl-5-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-5-yl]indazol-1-yl]acetic acid
CID 158799900
2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]-1-[(1R,3S,5R)-3-(6-bromopyridine-2-carbonyl)-2-azabicyclo[3.1.0]hexan-2-yl]ethanone
CID 146435642
tert-butyl 2-[7-methyl-5-(2-methylpyrimidin-5-yl)-3-(piperidine-1-carbonyl)indazol-1-yl]acetate
CID 166697051
(Z)-1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-ethenyliminopent-3-en-1-one
CID 146435460
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-methylpyrrolidine-2-carboxamide
CID 137462274

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetate (CID 135318480) is tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetate is CC(=O)c1nn(CC(=O)OC(C)(C)C)c2cnc(-c3cnc(C)nc3)cc12.
What is the InChIKey of tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetate?
The InChIKey is IRNZTNXUTKMFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-11(25)18-14-6-15(13-7-20-12(2)21-8-13)22-9-16(14)24(23-18)10-17(26)27-19(3,4)5/h6-9H,10H2,1-5H3.
What are the key properties of tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetate?
tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetate has a molecular weight of 367.41 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetate is sourced from PubChem (CID 135318480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).