1-[5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2H-chromen-4-yl]thiophen-2-yl]ethanone;ethane

C25H27N5O2S — CID 145169574

IUPAC1-[5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2H-chromen-4-yl]thiophen-2-yl]ethanone;ethane
SMILESCC.CC(=O)c1ccc(C2=C(C(C)n3nc(C)c4c(N)ncnc43)COc3ccccc32)s1
InChIInChI=1S/C23H21N5O2S.C2H6/c1-12-20-22(24)25-11-26-23(20)28(27-12)13(2)16-10-30-17-7-5-4-6-15(17)21(16)19-9-8-18(31-19)14(3)29;1-2/h4-9,11,13H,10H2,1-3H3,(H2,24,25,26);1-2H3
InChIKeyFWUOBUYCUQWQOV-UHFFFAOYSA-N
MW461.59 g/mol
LogP5.46
Rot. Bonds4

About 1-[5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2H-chromen-4-yl]thiophen-2-yl]ethanone;ethane

1-[5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2H-chromen-4-yl]thiophen-2-yl]ethanone;ethane (PubChem CID 145169574) has the molecular formula C25H27N5O2S and a molecular weight of 461.59 g/mol. Its IUPAC name is 1-[5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2H-chromen-4-yl]thiophen-2-yl]ethanone;ethane.

Molecular Properties

Compound Name1-[5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2H-chromen-4-yl]thiophen-2-yl]ethanone;ethane
PubChem CID145169574
Molecular FormulaC25H27N5O2S
Molecular Weight461.59 g/mol
Exact Mass461.19
IUPAC Name1-[5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2H-chromen-4-yl]thiophen-2-yl]ethanone;ethane
SMILESCC.CC(=O)c1ccc(C2=C(C(C)n3nc(C)c4c(N)ncnc43)COc3ccccc32)s1
InChIInChI=1S/C23H21N5O2S.C2H6/c1-12-20-22(24)25-11-26-23(20)28(27-12)13(2)16-10-30-17-7-5-4-6-15(17)21(16)19-9-8-18(31-19)14(3)29;1-2/h4-9,11,13H,10H2,1-3H3,(H2,24,25,26);1-2H3
InChIKeyFWUOBUYCUQWQOV-UHFFFAOYSA-N
XLogP5.46
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.59
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethane;3-methyl-1-[1-[4-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-2H-chromen-3-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 145169576
3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-4-[5-(piperidin-1-ylmethyl)thiophen-2-yl]isochromen-1-one;ethane
CID 144865827
1-[5-[4-amino-7-[1-[1-(2-fluorophenyl)triazol-4-yl]ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]thiophen-2-yl]ethanone
CID 154023733
tert-butyl 4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 139471760
tert-butyl 2-[[2-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]indolizin-3-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate;ethane
CID 144980060
3-methyl-1-[1-[3-(morpholin-4-ylmethyl)indolizin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 139384697
(2R)-2-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]propanoic acid
CID 86677741
ethane;3-methyl-1-[1-(7-methyl-3-pyridin-2-ylindolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 144980078
5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2,4-diphenylpyridazin-3-one
CID 139459073
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 24905172
1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-ethyl-2-methoxy-6-methylphenyl]azetidin-1-yl]propan-1-one
CID 166776985
1-[5-(2-bromophenyl)thiophen-2-yl]ethanone
CID 28818946

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2H-chromen-4-yl]thiophen-2-yl]ethanone;ethane?
The IUPAC name of 1-[5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2H-chromen-4-yl]thiophen-2-yl]ethanone;ethane (CID 145169574) is 1-[5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2H-chromen-4-yl]thiophen-2-yl]ethanone;ethane.
What is the SMILES notation for 1-[5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2H-chromen-4-yl]thiophen-2-yl]ethanone;ethane?
The canonical SMILES for 1-[5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2H-chromen-4-yl]thiophen-2-yl]ethanone;ethane is CC.CC(=O)c1ccc(C2=C(C(C)n3nc(C)c4c(N)ncnc43)COc3ccccc32)s1.
What is the InChIKey of 1-[5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2H-chromen-4-yl]thiophen-2-yl]ethanone;ethane?
The InChIKey is FWUOBUYCUQWQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2S.C2H6/c1-12-20-22(24)25-11-26-23(20)28(27-12)13(2)16-10-30-17-7-5-4-6-15(17)21(16)19-9-8-18(31-19)14(3)29;1-2/h4-9,11,13H,10H2,1-3H3,(H2,24,25,26);1-2H3.
What are the key properties of 1-[5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2H-chromen-4-yl]thiophen-2-yl]ethanone;ethane?
1-[5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2H-chromen-4-yl]thiophen-2-yl]ethanone;ethane has a molecular weight of 461.59 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2H-chromen-4-yl]thiophen-2-yl]ethanone;ethane is sourced from PubChem (CID 145169574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).