6-[5-(5-amino-4-cyano-2-propylthiophen-3-yl)-4-butyl-1,2-oxazol-3-yl]-4-(3-methylpiperidin-1-yl)-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidine-3-carbonitrile

C33H42N10OS — CID 178106285

IUPAC6-[5-(5-amino-4-cyano-2-propylthiophen-3-yl)-4-butyl-1,2-oxazol-3-yl]-4-(3-methylpiperidin-1-yl)-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidine-3-carbonitrile
SMILESCCCCc1c(-c2nc(N3CCCC(C)C3)c3c(C#N)nn(CC4CCCN4C)c3n2)noc1-c1c(CCC)sc(N)c1C#N
InChIInChI=1S/C33H42N10OS/c1-5-7-13-22-28(40-44-29(22)26-23(16-34)30(36)45-25(26)10-6-2)31-37-32(42-15-8-11-20(3)18-42)27-24(17-35)39-43(33(27)38-31)19-21-12-9-14-41(21)4/h20-21H,5-15,18-19,36H2,1-4H3
InChIKeyFGIFONHRZDAARW-UHFFFAOYSA-N
MW626.84 g/mol
LogP6.16
Rot. Bonds10

About 6-[5-(5-amino-4-cyano-2-propylthiophen-3-yl)-4-butyl-1,2-oxazol-3-yl]-4-(3-methylpiperidin-1-yl)-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidine-3-carbonitrile

6-[5-(5-amino-4-cyano-2-propylthiophen-3-yl)-4-butyl-1,2-oxazol-3-yl]-4-(3-methylpiperidin-1-yl)-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidine-3-carbonitrile (PubChem CID 178106285) has the molecular formula C33H42N10OS and a molecular weight of 626.84 g/mol. Its IUPAC name is 6-[5-(5-amino-4-cyano-2-propylthiophen-3-yl)-4-butyl-1,2-oxazol-3-yl]-4-(3-methylpiperidin-1-yl)-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name6-[5-(5-amino-4-cyano-2-propylthiophen-3-yl)-4-butyl-1,2-oxazol-3-yl]-4-(3-methylpiperidin-1-yl)-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidine-3-carbonitrile
PubChem CID178106285
Molecular FormulaC33H42N10OS
Molecular Weight626.84 g/mol
Exact Mass626.33
IUPAC Name6-[5-(5-amino-4-cyano-2-propylthiophen-3-yl)-4-butyl-1,2-oxazol-3-yl]-4-(3-methylpiperidin-1-yl)-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidine-3-carbonitrile
SMILESCCCCc1c(-c2nc(N3CCCC(C)C3)c3c(C#N)nn(CC4CCCN4C)c3n2)noc1-c1c(CCC)sc(N)c1C#N
InChIInChI=1S/C33H42N10OS/c1-5-7-13-22-28(40-44-29(22)26-23(16-34)30(36)45-25(26)10-6-2)31-37-32(42-15-8-11-20(3)18-42)27-24(17-35)39-43(33(27)38-31)19-21-12-9-14-41(21)4/h20-21H,5-15,18-19,36H2,1-4H3
InChIKeyFGIFONHRZDAARW-UHFFFAOYSA-N
XLogP6.16
TPSA149.71 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500626.84
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 6-[5-(5-amino-4-cyano-2-propylthiophen-3-yl)-4-butyl-1,2-oxazol-3-yl]-4-(3-methylpiperidin-1-yl)-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidine-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
(7S)-2'-amino-3-[3-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl]-7-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]triazolo[4,5-d]pyrimidin-5-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178104819
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
(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-[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-[3-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethyl]-7-(3-hydroxy-3-methylpiperidin-1-yl)triazolo[4,5-d]pyrimidin-5-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178105359
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
(7S)-2'-amino-3-[1-[(3R,4R)-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 178105457

Frequently Asked Questions

What is the IUPAC name of 6-[5-(5-amino-4-cyano-2-propylthiophen-3-yl)-4-butyl-1,2-oxazol-3-yl]-4-(3-methylpiperidin-1-yl)-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidine-3-carbonitrile?
The IUPAC name of 6-[5-(5-amino-4-cyano-2-propylthiophen-3-yl)-4-butyl-1,2-oxazol-3-yl]-4-(3-methylpiperidin-1-yl)-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidine-3-carbonitrile (CID 178106285) is 6-[5-(5-amino-4-cyano-2-propylthiophen-3-yl)-4-butyl-1,2-oxazol-3-yl]-4-(3-methylpiperidin-1-yl)-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidine-3-carbonitrile.
What is the SMILES notation for 6-[5-(5-amino-4-cyano-2-propylthiophen-3-yl)-4-butyl-1,2-oxazol-3-yl]-4-(3-methylpiperidin-1-yl)-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidine-3-carbonitrile?
The canonical SMILES for 6-[5-(5-amino-4-cyano-2-propylthiophen-3-yl)-4-butyl-1,2-oxazol-3-yl]-4-(3-methylpiperidin-1-yl)-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidine-3-carbonitrile is CCCCc1c(-c2nc(N3CCCC(C)C3)c3c(C#N)nn(CC4CCCN4C)c3n2)noc1-c1c(CCC)sc(N)c1C#N.
What is the InChIKey of 6-[5-(5-amino-4-cyano-2-propylthiophen-3-yl)-4-butyl-1,2-oxazol-3-yl]-4-(3-methylpiperidin-1-yl)-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidine-3-carbonitrile?
The InChIKey is FGIFONHRZDAARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N10OS/c1-5-7-13-22-28(40-44-29(22)26-23(16-34)30(36)45-25(26)10-6-2)31-37-32(42-15-8-11-20(3)18-42)27-24(17-35)39-43(33(27)38-31)19-21-12-9-14-41(21)4/h20-21H,5-15,18-19,36H2,1-4H3.
What are the key properties of 6-[5-(5-amino-4-cyano-2-propylthiophen-3-yl)-4-butyl-1,2-oxazol-3-yl]-4-(3-methylpiperidin-1-yl)-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidine-3-carbonitrile?
6-[5-(5-amino-4-cyano-2-propylthiophen-3-yl)-4-butyl-1,2-oxazol-3-yl]-4-(3-methylpiperidin-1-yl)-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidine-3-carbonitrile has a molecular weight of 626.84 g/mol, XLogP of 6.16, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(5-amino-4-cyano-2-propylthiophen-3-yl)-4-butyl-1,2-oxazol-3-yl]-4-(3-methylpiperidin-1-yl)-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidine-3-carbonitrile is sourced from PubChem (CID 178106285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).