2-amino-4-[4-butyl-3-(4-methylsulfanyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile;N,N-dimethylcyclobutanamine

C27H36N8OS2 — CID 178106426

IUPAC2-amino-4-[4-butyl-3-(4-methylsulfanyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile;N,N-dimethylcyclobutanamine
SMILESCCCCc1c(-c2nc(SC)c3cn[nH]c3n2)noc1-c1c(CCC)sc(N)c1C#N.CN(C)C1CCC1
InChIInChI=1S/C21H23N7OS2.C6H13N/c1-4-6-8-11-16(20-25-19-13(10-24-27-19)21(26-20)30-3)28-29-17(11)15-12(9-22)18(23)31-14(15)7-5-2;1-7(2)6-4-3-5-6/h10H,4-8,23H2,1-3H3,(H,24,25,26,27);6H,3-5H2,1-2H3
InChIKeySIOOVAVXLLJQEB-UHFFFAOYSA-N
MW552.77 g/mol
LogP6.31
Rot. Bonds9

About 2-amino-4-[4-butyl-3-(4-methylsulfanyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile;N,N-dimethylcyclobutanamine

2-amino-4-[4-butyl-3-(4-methylsulfanyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile;N,N-dimethylcyclobutanamine (PubChem CID 178106426) has the molecular formula C27H36N8OS2 and a molecular weight of 552.77 g/mol. Its IUPAC name is 2-amino-4-[4-butyl-3-(4-methylsulfanyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile;N,N-dimethylcyclobutanamine.

Molecular Properties

Compound Name2-amino-4-[4-butyl-3-(4-methylsulfanyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile;N,N-dimethylcyclobutanamine
PubChem CID178106426
Molecular FormulaC27H36N8OS2
Molecular Weight552.77 g/mol
Exact Mass552.25
IUPAC Name2-amino-4-[4-butyl-3-(4-methylsulfanyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile;N,N-dimethylcyclobutanamine
SMILESCCCCc1c(-c2nc(SC)c3cn[nH]c3n2)noc1-c1c(CCC)sc(N)c1C#N.CN(C)C1CCC1
InChIInChI=1S/C21H23N7OS2.C6H13N/c1-4-6-8-11-16(20-25-19-13(10-24-27-19)21(26-20)30-3)28-29-17(11)15-12(9-22)18(23)31-14(15)7-5-2;1-7(2)6-4-3-5-6/h10H,4-8,23H2,1-3H3,(H,24,25,26,27);6H,3-5H2,1-2H3
InChIKeySIOOVAVXLLJQEB-UHFFFAOYSA-N
XLogP6.31
TPSA133.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.77
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2-Amino-4-[3-[1-(4-fluoro-1-methylpyrrolidin-3-yl)-4-[(2-hydroxy-2-methylpropyl)-methylamino]pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-5-propylthiophene-3-carbonitrile
CID 178104686
2'-amino-3-[3-fluoro-1-[1-(1-methylpyrrolidin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178104828
2'-amino-3-[4-(2,2-difluoroethylamino)-1-[1-(1-methylpyrrolidin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178105434
2'-amino-3-[1-(4-fluoro-1-methylpyrrolidin-3-yl)-4-[methyl(2-methylpropyl)amino]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178105664
2'-amino-3-[1-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethyl]-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178105861
(7S)-2'-amino-3-[1-[[(3S,4R)-4-fluoro-1-methylpyrrolidin-3-yl]methyl]-4-methylsulfinylpyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178105943
2'-amino-3-[4-[2,2-difluoroethyl(methyl)amino]-1-[1-(1-methylpyrrolidin-2-yl)ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178106035
(7S)-2'-amino-3-[1-[(3R,4R)-4-fluoro-1-methylpyrrolidin-3-yl]-4-methylsulfinylpyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178106077
(7S)-2'-amino-3-[1-[1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178106093
(7S)-2'-amino-3-[1-[1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-methylsulfinylpyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178106310
(7S)-2'-amino-3-[4-(2,2-difluoroethylamino)-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178106746
(7S)-2'-amino-3-[1-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-methylsulfinylpyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178106819

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-butyl-3-(4-methylsulfanyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile;N,N-dimethylcyclobutanamine?
The IUPAC name of 2-amino-4-[4-butyl-3-(4-methylsulfanyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile;N,N-dimethylcyclobutanamine (CID 178106426) is 2-amino-4-[4-butyl-3-(4-methylsulfanyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile;N,N-dimethylcyclobutanamine.
What is the SMILES notation for 2-amino-4-[4-butyl-3-(4-methylsulfanyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile;N,N-dimethylcyclobutanamine?
The canonical SMILES for 2-amino-4-[4-butyl-3-(4-methylsulfanyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile;N,N-dimethylcyclobutanamine is CCCCc1c(-c2nc(SC)c3cn[nH]c3n2)noc1-c1c(CCC)sc(N)c1C#N.CN(C)C1CCC1.
What is the InChIKey of 2-amino-4-[4-butyl-3-(4-methylsulfanyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile;N,N-dimethylcyclobutanamine?
The InChIKey is SIOOVAVXLLJQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7OS2.C6H13N/c1-4-6-8-11-16(20-25-19-13(10-24-27-19)21(26-20)30-3)28-29-17(11)15-12(9-22)18(23)31-14(15)7-5-2;1-7(2)6-4-3-5-6/h10H,4-8,23H2,1-3H3,(H,24,25,26,27);6H,3-5H2,1-2H3.
What are the key properties of 2-amino-4-[4-butyl-3-(4-methylsulfanyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile;N,N-dimethylcyclobutanamine?
2-amino-4-[4-butyl-3-(4-methylsulfanyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile;N,N-dimethylcyclobutanamine has a molecular weight of 552.77 g/mol, XLogP of 6.31, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-butyl-3-(4-methylsulfanyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile;N,N-dimethylcyclobutanamine is sourced from PubChem (CID 178106426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).