1-[2-[[4-amino-3-[2-(2,6-dimethoxy-4-pyridinyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one

C22H23N7O3 — CID 175459226

IUPAC1-[2-[[4-amino-3-[2-(2,6-dimethoxy-4-pyridinyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC1Cn1nc(C#Cc2cc(OC)nc(OC)c2)c2c(N)ncnc21
InChIInChI=1S/C22H23N7O3/c1-4-19(30)28-9-5-6-15(28)12-29-22-20(21(23)24-13-25-22)16(27-29)8-7-14-10-17(31-2)26-18(11-14)32-3/h4,10-11,13,15H,1,5-6,9,12H2,2-3H3,(H2,23,24,25)
InChIKeyMOZCBVIUQCDDDF-UHFFFAOYSA-N
MW433.47 g/mol
LogP1.40
Rot. Bonds5

About 1-[2-[[4-amino-3-[2-(2,6-dimethoxy-4-pyridinyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one

1-[2-[[4-amino-3-[2-(2,6-dimethoxy-4-pyridinyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 175459226) has the molecular formula C22H23N7O3 and a molecular weight of 433.47 g/mol. Its IUPAC name is 1-[2-[[4-amino-3-[2-(2,6-dimethoxy-4-pyridinyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-[[4-amino-3-[2-(2,6-dimethoxy-4-pyridinyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID175459226
Molecular FormulaC22H23N7O3
Molecular Weight433.47 g/mol
Exact Mass433.19
IUPAC Name1-[2-[[4-amino-3-[2-(2,6-dimethoxy-4-pyridinyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC1Cn1nc(C#Cc2cc(OC)nc(OC)c2)c2c(N)ncnc21
InChIInChI=1S/C22H23N7O3/c1-4-19(30)28-9-5-6-15(28)12-29-22-20(21(23)24-13-25-22)16(27-29)8-7-14-10-17(31-2)26-18(11-14)32-3/h4,10-11,13,15H,1,5-6,9,12H2,2-3H3,(H2,23,24,25)
InChIKeyMOZCBVIUQCDDDF-UHFFFAOYSA-N
XLogP1.40
TPSA121.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 51.40
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-[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
1-[(2R)-4-[4-amino-3-[2-(2-methyl-3H-benzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(2-methoxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 170387924
1-[(2R,4S)-4-[4-amino-3-[2-(2,3-dimethylbenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 162382085
1-[(2R)-4-[4-amino-3-[2-(2,3-dimethylbenzimidazol-5-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 170389518
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
1-[3-[4-amino-3-(2-naphthalen-1-ylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 175142062
2-[(2S)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile
CID 90002228
1-[(2S)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 66687310
1-[(2S)-2-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 130408963
1-[(3R)-3-[4-amino-3-[2-(1-benzylpyrazol-4-yl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 141496727
(E)-2-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile
CID 72714799
(E)-2-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile
CID 89189372

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-amino-3-[2-(2,6-dimethoxy-4-pyridinyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-[[4-amino-3-[2-(2,6-dimethoxy-4-pyridinyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one (CID 175459226) is 1-[2-[[4-amino-3-[2-(2,6-dimethoxy-4-pyridinyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-[[4-amino-3-[2-(2,6-dimethoxy-4-pyridinyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-[[4-amino-3-[2-(2,6-dimethoxy-4-pyridinyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC1Cn1nc(C#Cc2cc(OC)nc(OC)c2)c2c(N)ncnc21.
What is the InChIKey of 1-[2-[[4-amino-3-[2-(2,6-dimethoxy-4-pyridinyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is MOZCBVIUQCDDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O3/c1-4-19(30)28-9-5-6-15(28)12-29-22-20(21(23)24-13-25-22)16(27-29)8-7-14-10-17(31-2)26-18(11-14)32-3/h4,10-11,13,15H,1,5-6,9,12H2,2-3H3,(H2,23,24,25).
What are the key properties of 1-[2-[[4-amino-3-[2-(2,6-dimethoxy-4-pyridinyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[2-[[4-amino-3-[2-(2,6-dimethoxy-4-pyridinyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 433.47 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-amino-3-[2-(2,6-dimethoxy-4-pyridinyl)ethynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 175459226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).