ethane;3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one

C17H30N6O — CID 162382234

IUPACethane;3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one
SMILESC=CC(=O)N1CCCC1.CC.CC.Cc1[nH]nc2ncnc(N)c12
InChIInChI=1S/C7H11NO.C6H7N5.2C2H6/c1-2-7(9)8-5-3-4-6-8;1-3-4-5(7)8-2-9-6(4)11-10-3;2*1-2/h2H,1,3-6H2;2H,1H3,(H3,7,8,9,10,11);2*1-2H3
InChIKeyRWGXEUMLKPXFMU-UHFFFAOYSA-N
MW334.47 g/mol
LogP3.09
Rot. Bonds1

About ethane;3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one

ethane;3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 162382234) has the molecular formula C17H30N6O and a molecular weight of 334.47 g/mol. Its IUPAC name is ethane;3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Nameethane;3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one
PubChem CID162382234
Molecular FormulaC17H30N6O
Molecular Weight334.47 g/mol
Exact Mass334.25
IUPAC Nameethane;3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one
SMILESC=CC(=O)N1CCCC1.CC.CC.Cc1[nH]nc2ncnc(N)c12
InChIInChI=1S/C7H11NO.C6H7N5.2C2H6/c1-2-7(9)8-5-3-4-6-8;1-3-4-5(7)8-2-9-6(4)11-10-3;2*1-2/h2H,1,3-6H2;2H,1H3,(H3,7,8,9,10,11);2*1-2H3
InChIKeyRWGXEUMLKPXFMU-UHFFFAOYSA-N
XLogP3.09
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethane;3-methyl-2H-pyrazolo[4,3-c]pyridin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one
CID 162382408
3-[2-(3,5-dimethoxyphenyl)ethynyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one
CID 167634793
1-[(3S)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 170252655
1-[3-(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 135219177
acetaldehyde;1-pyrrolidin-1-ylprop-2-en-1-one
CID 156736748
1-[(3R)-3-[4-amino-3-(3-piperidin-1-ylprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 141496714
1-[3-[[3-(3-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 86764843
(4-amino-5-methyl-1H-pyrazol-3-yl)-pyrrolidin-1-ylmethanone
CID 62083322
1-(azetidin-1-yl)prop-2-en-1-one
CID 25230596
5-bromo-3-(methylamino)-1H-pyrazole-4-carboxamide;ethane;1-pyrrolidin-1-ylprop-2-en-1-one
CID 162380772
1-piperidin-1-ylprop-2-en-1-one;prop-2-enamide
CID 70414957
ethyl 4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-enoate
CID 170796349

Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one?
The IUPAC name of ethane;3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one (CID 162382234) is ethane;3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one.
What is the SMILES notation for ethane;3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one?
The canonical SMILES for ethane;3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one is C=CC(=O)N1CCCC1.CC.CC.Cc1[nH]nc2ncnc(N)c12.
What is the InChIKey of ethane;3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one?
The InChIKey is RWGXEUMLKPXFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO.C6H7N5.2C2H6/c1-2-7(9)8-5-3-4-6-8;1-3-4-5(7)8-2-9-6(4)11-10-3;2*1-2/h2H,1,3-6H2;2H,1H3,(H3,7,8,9,10,11);2*1-2H3.
What are the key properties of ethane;3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one?
ethane;3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 334.47 g/mol, XLogP of 3.09, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 162382234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).