2-[4-[[1-(2-cyanoethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]pyrazol-1-yl]acetamide

C13H13N9O — CID 86774340

IUPAC2-[4-[[1-(2-cyanoethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]pyrazol-1-yl]acetamide
SMILESN#CCCn1ncc2c(Nc3cnn(CC(N)=O)c3)ncnc21
InChIInChI=1S/C13H13N9O/c14-2-1-3-22-13-10(5-19-22)12(16-8-17-13)20-9-4-18-21(6-9)7-11(15)23/h4-6,8H,1,3,7H2,(H2,15,23)(H,16,17,20)
InChIKeyFVKRGDLFWSTBOC-UHFFFAOYSA-N
MW311.31 g/mol
LogP0.17
Rot. Bonds6

About 2-[4-[[1-(2-cyanoethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]pyrazol-1-yl]acetamide

2-[4-[[1-(2-cyanoethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]pyrazol-1-yl]acetamide (PubChem CID 86774340) has the molecular formula C13H13N9O and a molecular weight of 311.31 g/mol. Its IUPAC name is 2-[4-[[1-(2-cyanoethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]pyrazol-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[[1-(2-cyanoethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]pyrazol-1-yl]acetamide
PubChem CID86774340
Molecular FormulaC13H13N9O
Molecular Weight311.31 g/mol
Exact Mass311.12
IUPAC Name2-[4-[[1-(2-cyanoethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]pyrazol-1-yl]acetamide
SMILESN#CCCn1ncc2c(Nc3cnn(CC(N)=O)c3)ncnc21
InChIInChI=1S/C13H13N9O/c14-2-1-3-22-13-10(5-19-22)12(16-8-17-13)20-9-4-18-21(6-9)7-11(15)23/h4-6,8H,1,3,7H2,(H2,15,23)(H,16,17,20)
InChIKeyFVKRGDLFWSTBOC-UHFFFAOYSA-N
XLogP0.17
TPSA140.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-[4-(2,3-dihydro-1H-inden-5-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]propanenitrile
CID 86774039
3-[4-[[6-(diethylamino)-3-pyridinyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]propanenitrile
CID 86774308
N,N-dimethyl-2-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)pyrazol-1-yl]acetamide
CID 133276027
3-[4-[[(1R)-1-(4-ethoxyphenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]propanenitrile
CID 95146179
3-[4-[(5-iodopyrimidin-2-yl)amino]pyrazol-1-yl]propanenitrile
CID 154640529
1-methyl-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 43543834
N-(3-bromophenyl)-1-octylpyrazolo[3,4-d]pyrimidin-4-amine
CID 171989703
2-[4-(butylamino)pyrazol-1-yl]acetamide
CID 43695314
3-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethylamino]pyrazolo[3,4-d]pyrimidin-1-yl]propanenitrile
CID 86774345
3-(4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)propanenitrile
CID 86774014
methyl 2-[4-[(2-methylimidazo[1,2-a]pyridin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
CID 56794809
2-[4-[4-[(4-nitrophenyl)sulfonylamino]anilino]pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid
CID 71539985

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(2-cyanoethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]pyrazol-1-yl]acetamide?
The IUPAC name of 2-[4-[[1-(2-cyanoethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]pyrazol-1-yl]acetamide (CID 86774340) is 2-[4-[[1-(2-cyanoethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]pyrazol-1-yl]acetamide.
What is the SMILES notation for 2-[4-[[1-(2-cyanoethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]pyrazol-1-yl]acetamide?
The canonical SMILES for 2-[4-[[1-(2-cyanoethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]pyrazol-1-yl]acetamide is N#CCCn1ncc2c(Nc3cnn(CC(N)=O)c3)ncnc21.
What is the InChIKey of 2-[4-[[1-(2-cyanoethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]pyrazol-1-yl]acetamide?
The InChIKey is FVKRGDLFWSTBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N9O/c14-2-1-3-22-13-10(5-19-22)12(16-8-17-13)20-9-4-18-21(6-9)7-11(15)23/h4-6,8H,1,3,7H2,(H2,15,23)(H,16,17,20).
What are the key properties of 2-[4-[[1-(2-cyanoethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]pyrazol-1-yl]acetamide?
2-[4-[[1-(2-cyanoethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]pyrazol-1-yl]acetamide has a molecular weight of 311.31 g/mol, XLogP of 0.17, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(2-cyanoethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]pyrazol-1-yl]acetamide is sourced from PubChem (CID 86774340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).