1-[(3S)-3-[4-amino-3-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-yn-1-one

C22H20N6O2S — CID 138617503

IUPAC1-[(3S)-3-[4-amino-3-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-yn-1-one
SMILESC#CC(=O)N1CC[C@H](n2nc(-c3cc4cc(C)cc(OC)c4s3)c3c(N)ncnc32)C1
InChIInChI=1S/C22H20N6O2S/c1-4-17(29)27-6-5-14(10-27)28-22-18(21(23)24-11-25-22)19(26-28)16-9-13-7-12(2)8-15(30-3)20(13)31-16/h1,7-9,11,14H,5-6,10H2,2-3H3,(H2,23,24,25)/t14-/m0/s1
InChIKeyAIEJFFPKVRHDJZ-AWEZNQCLSA-N
MW432.51 g/mol
LogP3.01
Rot. Bonds3

About 1-[(3S)-3-[4-amino-3-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-yn-1-one

1-[(3S)-3-[4-amino-3-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-yn-1-one (PubChem CID 138617503) has the molecular formula C22H20N6O2S and a molecular weight of 432.51 g/mol. Its IUPAC name is 1-[(3S)-3-[4-amino-3-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-yn-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[4-amino-3-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-yn-1-one
PubChem CID138617503
Molecular FormulaC22H20N6O2S
Molecular Weight432.51 g/mol
Exact Mass432.14
IUPAC Name1-[(3S)-3-[4-amino-3-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-yn-1-one
SMILESC#CC(=O)N1CC[C@H](n2nc(-c3cc4cc(C)cc(OC)c4s3)c3c(N)ncnc32)C1
InChIInChI=1S/C22H20N6O2S/c1-4-17(29)27-6-5-14(10-27)28-22-18(21(23)24-11-25-22)19(26-28)16-9-13-7-12(2)8-15(30-3)20(13)31-16/h1,7-9,11,14H,5-6,10H2,2-3H3,(H2,23,24,25)/t14-/m0/s1
InChIKeyAIEJFFPKVRHDJZ-AWEZNQCLSA-N
XLogP3.01
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-6H-pyrazolo[4,5-d]pyridazin-7-one
CID 174223211
1-[3-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-yn-1-one;1-[3-[4-amino-5-(2-methyl-3H-benzimidazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 159512227
1-[(3R)-3-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]but-2-yn-1-one
CID 152898793
1-[3-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-2-methylprop-2-en-1-one
CID 162718160
1-[3-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]azetidin-1-yl]prop-2-en-1-one
CID 171409091
4-[4-amino-3-(4-amino-3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
CID 91065816
1-[3-[7-acetyl-4-amino-3-(4-fluoro-7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrazolo[4,5-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 175459081
3-[(3S)-3-[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]-3-oxopropanenitrile
CID 154589034
(E)-2-[(3S)-3-[8-amino-1-(7-methoxy-5-methyl-1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile
CID 169089437
tert-butyl (3R)-3-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 71513574
(E)-1-[(3R)-3-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 71256231
tert-butyl (3R)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate
CID 126660812

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[4-amino-3-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-yn-1-one?
The IUPAC name of 1-[(3S)-3-[4-amino-3-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-yn-1-one (CID 138617503) is 1-[(3S)-3-[4-amino-3-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-yn-1-one.
What is the SMILES notation for 1-[(3S)-3-[4-amino-3-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-yn-1-one?
The canonical SMILES for 1-[(3S)-3-[4-amino-3-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-yn-1-one is C#CC(=O)N1CC[C@H](n2nc(-c3cc4cc(C)cc(OC)c4s3)c3c(N)ncnc32)C1.
What is the InChIKey of 1-[(3S)-3-[4-amino-3-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-yn-1-one?
The InChIKey is AIEJFFPKVRHDJZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H20N6O2S/c1-4-17(29)27-6-5-14(10-27)28-22-18(21(23)24-11-25-22)19(26-28)16-9-13-7-12(2)8-15(30-3)20(13)31-16/h1,7-9,11,14H,5-6,10H2,2-3H3,(H2,23,24,25)/t14-/m0/s1.
What are the key properties of 1-[(3S)-3-[4-amino-3-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-yn-1-one?
1-[(3S)-3-[4-amino-3-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-yn-1-one has a molecular weight of 432.51 g/mol, XLogP of 3.01, 3 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-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-yn-1-one is sourced from PubChem (CID 138617503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).