3-[2-(3,5-dimethoxyphenyl)ethynyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one

C22H24N6O3 — CID 167634793

IUPAC3-[2-(3,5-dimethoxyphenyl)ethynyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one
SMILESC=CC(=O)N1CCCC1.COc1cc(C#Cc2[nH]nc3ncnc(N)c23)cc(OC)c1
InChIInChI=1S/C15H13N5O2.C7H11NO/c1-21-10-5-9(6-11(7-10)22-2)3-4-12-13-14(16)17-8-18-15(13)20-19-12;1-2-7(9)8-5-3-4-6-8/h5-8H,1-2H3,(H3,16,17,18,19,20);2H,1,3-6H2
InChIKeyOHYXULUTRUGJKA-UHFFFAOYSA-N
MW420.47 g/mol
LogP2.15
Rot. Bonds3

About 3-[2-(3,5-dimethoxyphenyl)ethynyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one

3-[2-(3,5-dimethoxyphenyl)ethynyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 167634793) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is 3-[2-(3,5-dimethoxyphenyl)ethynyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-[2-(3,5-dimethoxyphenyl)ethynyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one
PubChem CID167634793
Molecular FormulaC22H24N6O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC Name3-[2-(3,5-dimethoxyphenyl)ethynyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one
SMILESC=CC(=O)N1CCCC1.COc1cc(C#Cc2[nH]nc3ncnc(N)c23)cc(OC)c1
InChIInChI=1S/C15H13N5O2.C7H11NO/c1-21-10-5-9(6-11(7-10)22-2)3-4-12-13-14(16)17-8-18-15(13)20-19-12;1-2-7(9)8-5-3-4-6-8/h5-8H,1-2H3,(H3,16,17,18,19,20);2H,1,3-6H2
InChIKeyOHYXULUTRUGJKA-UHFFFAOYSA-N
XLogP2.15
TPSA119.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethane;3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one
CID 162382234
1-[2-[[4-[2-(3,5-dimethoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]amino]-6-azaspiro[3.5]nonan-6-yl]prop-2-en-1-one
CID 175304722
1-[3-[4-amino-5-[2-(3,5-dimethoxyphenyl)ethynyl]-6-fluoropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 175458970
4-amino-6-[2-(3,5-dimethoxyphenyl)ethynyl]-2-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboxamide
CID 174223191
3-prop-1-ynyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 22145336
1-[3-[[3-(3-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 86764843
3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[[(3S)-1-prop-2-enoylpiperidin-3-yl]amino]pyrazine-2-carboxamide
CID 175275090
(E)-1-[3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]-4-(azetidin-1-yl)but-2-en-1-one
CID 138717895
1-[3-[4-amino-7-(2,2-difluoroacetyl)-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 175459181
1-[3-[4-amino-3-[2-[3-(2-methoxyethoxy)phenyl]ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 175016674
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]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide
CID 134366109

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dimethoxyphenyl)ethynyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one?
The IUPAC name of 3-[2-(3,5-dimethoxyphenyl)ethynyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one (CID 167634793) is 3-[2-(3,5-dimethoxyphenyl)ethynyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one.
What is the SMILES notation for 3-[2-(3,5-dimethoxyphenyl)ethynyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one?
The canonical SMILES for 3-[2-(3,5-dimethoxyphenyl)ethynyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one is C=CC(=O)N1CCCC1.COc1cc(C#Cc2[nH]nc3ncnc(N)c23)cc(OC)c1.
What is the InChIKey of 3-[2-(3,5-dimethoxyphenyl)ethynyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one?
The InChIKey is OHYXULUTRUGJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O2.C7H11NO/c1-21-10-5-9(6-11(7-10)22-2)3-4-12-13-14(16)17-8-18-15(13)20-19-12;1-2-7(9)8-5-3-4-6-8/h5-8H,1-2H3,(H3,16,17,18,19,20);2H,1,3-6H2.
What are the key properties of 3-[2-(3,5-dimethoxyphenyl)ethynyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one?
3-[2-(3,5-dimethoxyphenyl)ethynyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 420.47 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dimethoxyphenyl)ethynyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine;1-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 167634793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).