2-amino-4-[4-butyl-3-[3-fluoro-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile

C26H31FN8OS — CID 178107407

IUPAC2-amino-4-[4-butyl-3-[3-fluoro-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile
SMILESCCCCc1c(-c2ncc3c(F)nn(CC4CCCN4C)c3n2)noc1-c1c(CCC)sc(N)c1C#N
InChIInChI=1S/C26H31FN8OS/c1-4-6-10-16-21(33-36-22(16)20-17(12-28)24(29)37-19(20)8-5-2)25-30-13-18-23(27)32-35(26(18)31-25)14-15-9-7-11-34(15)3/h13,15H,4-11,14,29H2,1-3H3
InChIKeyHSACXCQJPWAVSU-UHFFFAOYSA-N
MW522.65 g/mol
LogP5.19
Rot. Bonds9

About 2-amino-4-[4-butyl-3-[3-fluoro-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile

2-amino-4-[4-butyl-3-[3-fluoro-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile (PubChem CID 178107407) has the molecular formula C26H31FN8OS and a molecular weight of 522.65 g/mol. Its IUPAC name is 2-amino-4-[4-butyl-3-[3-fluoro-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[4-butyl-3-[3-fluoro-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile
PubChem CID178107407
Molecular FormulaC26H31FN8OS
Molecular Weight522.65 g/mol
Exact Mass522.23
IUPAC Name2-amino-4-[4-butyl-3-[3-fluoro-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile
SMILESCCCCc1c(-c2ncc3c(F)nn(CC4CCCN4C)c3n2)noc1-c1c(CCC)sc(N)c1C#N
InChIInChI=1S/C26H31FN8OS/c1-4-6-10-16-21(33-36-22(16)20-17(12-28)24(29)37-19(20)8-5-2)25-30-13-18-23(27)32-35(26(18)31-25)14-15-9-7-11-34(15)3/h13,15H,4-11,14,29H2,1-3H3
InChIKeyHSACXCQJPWAVSU-UHFFFAOYSA-N
XLogP5.19
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-amino-4-[4-butyl-3-[3-fluoro-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7S)-2'-amino-3-[4-[(3R)-3-(difluoromethyl)-3-hydroxypiperidin-1-yl]-1-[(1S)-1-[(2S)-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 178104682
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-[4-[3-(difluoromethyl)-3-hydroxypiperidin-1-yl]-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 178104734
tert-butyl N-[(7S)-3'-cyano-3-[1-[(1S)-1-[(2S,4R)-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]-2'-yl]carbamate
CID 178104821
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
(7S)-2'-amino-3-[4-(2,2-difluoro-5,8-diazaspiro[3.5]nonan-8-yl)-1-[(1S)-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 178104889
N-[3-[(1R)-1-[[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-2-pyridinyl]-2,2,2-trifluoroacetamide
CID 178104952
(7S)-2'-amino-3-[4-[(3S,5S)-5-fluoro-3-hydroxy-3-methylpiperidin-1-yl]-1-[(1S)-1-[(2S)-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 178105064
(7S)-2'-amino-3-[1-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-[(2-hydroxy-2-methylpropyl)-methylamino]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[4,6-dihydropyrano[3,4-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178105065
(7S)-2'-amino-3-[4-[(3S)-3-(difluoromethyl)-3-hydroxypiperidin-1-yl]-1-[(1S)-1-[(2S)-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 178105262
2'-amino-3-[1-(4-fluoro-1-methylpyrrolidin-3-yl)-4-[(2-hydroxy-2-methylpropyl)-methylamino]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 178105319
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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-butyl-3-[3-fluoro-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile?
The IUPAC name of 2-amino-4-[4-butyl-3-[3-fluoro-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile (CID 178107407) is 2-amino-4-[4-butyl-3-[3-fluoro-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[4-butyl-3-[3-fluoro-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile?
The canonical SMILES for 2-amino-4-[4-butyl-3-[3-fluoro-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile is CCCCc1c(-c2ncc3c(F)nn(CC4CCCN4C)c3n2)noc1-c1c(CCC)sc(N)c1C#N.
What is the InChIKey of 2-amino-4-[4-butyl-3-[3-fluoro-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile?
The InChIKey is HSACXCQJPWAVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN8OS/c1-4-6-10-16-21(33-36-22(16)20-17(12-28)24(29)37-19(20)8-5-2)25-30-13-18-23(27)32-35(26(18)31-25)14-15-9-7-11-34(15)3/h13,15H,4-11,14,29H2,1-3H3.
What are the key properties of 2-amino-4-[4-butyl-3-[3-fluoro-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile?
2-amino-4-[4-butyl-3-[3-fluoro-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile has a molecular weight of 522.65 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-butyl-3-[3-fluoro-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile is sourced from PubChem (CID 178107407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).