(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

C25H27N7O3 — CID 138717895

IUPAC(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
SMILESCOc1cc(C#Cc2nn(C3CN(C(=O)/C=C/CN4CCC4)C3)c3ncnc(N)c23)cc(OC)c1
InChIInChI=1S/C25H27N7O3/c1-34-19-11-17(12-20(13-19)35-2)6-7-21-23-24(26)27-16-28-25(23)32(29-21)18-14-31(15-18)22(33)5-3-8-30-9-4-10-30/h3,5,11-13,16,18H,4,8-10,14-15H2,1-2H3,(H2,26,27,28)/b5-3+
InChIKeyRMOPFBRCISQCEG-HWKANZROSA-N
MW473.54 g/mol
LogP1.47
Rot. Bonds6

About (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

(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 (PubChem CID 138717895) has the molecular formula C25H27N7O3 and a molecular weight of 473.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID138717895
Molecular FormulaC25H27N7O3
Molecular Weight473.54 g/mol
Exact Mass473.22
IUPAC Name(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
SMILESCOc1cc(C#Cc2nn(C3CN(C(=O)/C=C/CN4CCC4)C3)c3ncnc(N)c23)cc(OC)c1
InChIInChI=1S/C25H27N7O3/c1-34-19-11-17(12-20(13-19)35-2)6-7-21-23-24(26)27-16-28-25(23)32(29-21)18-14-31(15-18)22(33)5-3-8-30-9-4-10-30/h3,5,11-13,16,18H,4,8-10,14-15H2,1-2H3,(H2,26,27,28)/b5-3+
InChIKeyRMOPFBRCISQCEG-HWKANZROSA-N
XLogP1.47
TPSA111.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

1-[(3S)-3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-iodopropan-1-one
CID 166886320
1-[(3S)-3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-chloropropan-1-one
CID 151350493
3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 164788087
1-[3-[4-amino-5-[2-(3,5-dimethoxyphenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]azetidin-1-yl]-4-[ethyl(methyl)amino]but-2-en-1-one
CID 140659949
1-[(3S)-1-(3-cyclobutylcyclobutyl)pyrrolidin-3-yl]-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 167097011
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
tert-butyl 3-[3-[2-(3,5-dimethoxyphenyl)ethynyl]-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 175458762
3-[2-[4-amino-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methoxybenzamide
CID 169089468
1-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[4,5-c]pyridin-7-yl]-4-methoxybutan-1-one
CID 175459261
5-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazole-4-carboxamide
CID 138734922
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
N-[3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]prop-2-ynyl]-4-methoxybenzenesulfonamide
CID 141496664

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(C#Cc2nn(C3CN(C(=O)/C=C/CN4CCC4)C3)c3ncnc(N)c23)cc(OC)c1.
What is the InChIKey of (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?
The InChIKey is RMOPFBRCISQCEG-HWKANZROSA-N. The full InChI is InChI=1S/C25H27N7O3/c1-34-19-11-17(12-20(13-19)35-2)6-7-21-23-24(26)27-16-28-25(23)32(29-21)18-14-31(15-18)22(33)5-3-8-30-9-4-10-30/h3,5,11-13,16,18H,4,8-10,14-15H2,1-2H3,(H2,26,27,28)/b5-3+.
What are the key properties of (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?
(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 has a molecular weight of 473.54 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 138717895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).