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

C22H23ClN6O3 — CID 151350493

IUPAC1-[(3S)-3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-chloropropan-1-one
SMILESCOc1cc(C#Cc2nn([C@H]3CCN(C(=O)C(C)Cl)C3)c3ncnc(N)c23)cc(OC)c1
InChIInChI=1S/C22H23ClN6O3/c1-13(23)22(30)28-7-6-15(11-28)29-21-19(20(24)25-12-26-21)18(27-29)5-4-14-8-16(31-2)10-17(9-14)32-3/h8-10,12-13,15H,6-7,11H2,1-3H3,(H2,24,25,26)/t13?,15-/m0/s1
InChIKeyOMJRXPLNJQHHMF-WUJWULDRSA-N
MW454.92 g/mol
LogP2.23
Rot. Bonds4

About 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

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 (PubChem CID 151350493) has the molecular formula C22H23ClN6O3 and a molecular weight of 454.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(3S)-3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-chloropropan-1-one
PubChem CID151350493
Molecular FormulaC22H23ClN6O3
Molecular Weight454.92 g/mol
Exact Mass454.15
IUPAC Name1-[(3S)-3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-chloropropan-1-one
SMILESCOc1cc(C#Cc2nn([C@H]3CCN(C(=O)C(C)Cl)C3)c3ncnc(N)c23)cc(OC)c1
InChIInChI=1S/C22H23ClN6O3/c1-13(23)22(30)28-7-6-15(11-28)29-21-19(20(24)25-12-26-21)18(27-29)5-4-14-8-16(31-2)10-17(9-14)32-3/h8-10,12-13,15H,6-7,11H2,1-3H3,(H2,24,25,26)/t13?,15-/m0/s1
InChIKeyOMJRXPLNJQHHMF-WUJWULDRSA-N
XLogP2.23
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.92
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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
3-[2-(3,5-dimethoxyphenyl)ethynyl]-1-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 164788087
1-[(3S)-1-(3-cyclobutylcyclobutyl)pyrrolidin-3-yl]-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 167097011
(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
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-[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
tert-butyl 3-[4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-7-fluoropyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate
CID 175458771
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
tert-butyl (3S)-3-[4-amino-7-cyano-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate
CID 169089395
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C#Cc2nn([C@H]3CCN(C(=O)C(C)Cl)C3)c3ncnc(N)c23)cc(OC)c1.
What is the InChIKey of 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?
The InChIKey is OMJRXPLNJQHHMF-WUJWULDRSA-N. The full InChI is InChI=1S/C22H23ClN6O3/c1-13(23)22(30)28-7-6-15(11-28)29-21-19(20(24)25-12-26-21)18(27-29)5-4-14-8-16(31-2)10-17(9-14)32-3/h8-10,12-13,15H,6-7,11H2,1-3H3,(H2,24,25,26)/t13?,15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 454.92 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 151350493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).