2-amino-4-[4-butyl-3-[4-(3-methylpiperidin-1-yl)-1-[2-[methyl(propyl)amino]propyl]pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile;formonitrile

C34H48N10OS — CID 178104698

IUPAC2-amino-4-[4-butyl-3-[4-(3-methylpiperidin-1-yl)-1-[2-[methyl(propyl)amino]propyl]pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile;formonitrile
SMILESC#N.CCCCc1c(-c2nc(N3CCCC(C)C3)c3cnn(CC(C)N(C)CCC)c3n2)noc1-c1c(CCC)sc(N)c1C#N
InChIInChI=1S/C33H47N9OS.CHN/c1-7-10-14-23-28(39-43-29(23)27-24(17-34)30(35)44-26(27)12-8-2)31-37-32(41-16-11-13-21(4)19-41)25-18-36-42(33(25)38-31)20-22(5)40(6)15-9-3;1-2/h18,21-22H,7-16,19-20,35H2,1-6H3;1H
InChIKeyVYURVTYLTBPUQJ-UHFFFAOYSA-N
MW644.89 g/mol
LogP7.07
Rot. Bonds13

About 2-amino-4-[4-butyl-3-[4-(3-methylpiperidin-1-yl)-1-[2-[methyl(propyl)amino]propyl]pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile;formonitrile

2-amino-4-[4-butyl-3-[4-(3-methylpiperidin-1-yl)-1-[2-[methyl(propyl)amino]propyl]pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile;formonitrile (PubChem CID 178104698) has the molecular formula C34H48N10OS and a molecular weight of 644.89 g/mol. Its IUPAC name is 2-amino-4-[4-butyl-3-[4-(3-methylpiperidin-1-yl)-1-[2-[methyl(propyl)amino]propyl]pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile;formonitrile.

Molecular Properties

Compound Name2-amino-4-[4-butyl-3-[4-(3-methylpiperidin-1-yl)-1-[2-[methyl(propyl)amino]propyl]pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile;formonitrile
PubChem CID178104698
Molecular FormulaC34H48N10OS
Molecular Weight644.89 g/mol
Exact Mass644.37
IUPAC Name2-amino-4-[4-butyl-3-[4-(3-methylpiperidin-1-yl)-1-[2-[methyl(propyl)amino]propyl]pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile;formonitrile
SMILESC#N.CCCCc1c(-c2nc(N3CCCC(C)C3)c3cnn(CC(C)N(C)CCC)c3n2)noc1-c1c(CCC)sc(N)c1C#N
InChIInChI=1S/C33H47N9OS.CHN/c1-7-10-14-23-28(39-43-29(23)27-24(17-34)30(35)44-26(27)12-8-2)31-37-32(41-16-11-13-21(4)19-41)25-18-36-42(33(25)38-31)20-22(5)40(6)15-9-3;1-2/h18,21-22H,7-16,19-20,35H2,1-6H3;1H
InChIKeyVYURVTYLTBPUQJ-UHFFFAOYSA-N
XLogP7.07
TPSA149.71 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500644.89
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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

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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-[4-(3-methylpiperidin-1-yl)-1-[2-[methyl(propyl)amino]propyl]pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile;formonitrile?
The IUPAC name of 2-amino-4-[4-butyl-3-[4-(3-methylpiperidin-1-yl)-1-[2-[methyl(propyl)amino]propyl]pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile;formonitrile (CID 178104698) is 2-amino-4-[4-butyl-3-[4-(3-methylpiperidin-1-yl)-1-[2-[methyl(propyl)amino]propyl]pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile;formonitrile.
What is the SMILES notation for 2-amino-4-[4-butyl-3-[4-(3-methylpiperidin-1-yl)-1-[2-[methyl(propyl)amino]propyl]pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile;formonitrile?
The canonical SMILES for 2-amino-4-[4-butyl-3-[4-(3-methylpiperidin-1-yl)-1-[2-[methyl(propyl)amino]propyl]pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile;formonitrile is C#N.CCCCc1c(-c2nc(N3CCCC(C)C3)c3cnn(CC(C)N(C)CCC)c3n2)noc1-c1c(CCC)sc(N)c1C#N.
What is the InChIKey of 2-amino-4-[4-butyl-3-[4-(3-methylpiperidin-1-yl)-1-[2-[methyl(propyl)amino]propyl]pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile;formonitrile?
The InChIKey is VYURVTYLTBPUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N9OS.CHN/c1-7-10-14-23-28(39-43-29(23)27-24(17-34)30(35)44-26(27)12-8-2)31-37-32(41-16-11-13-21(4)19-41)25-18-36-42(33(25)38-31)20-22(5)40(6)15-9-3;1-2/h18,21-22H,7-16,19-20,35H2,1-6H3;1H.
What are the key properties of 2-amino-4-[4-butyl-3-[4-(3-methylpiperidin-1-yl)-1-[2-[methyl(propyl)amino]propyl]pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile;formonitrile?
2-amino-4-[4-butyl-3-[4-(3-methylpiperidin-1-yl)-1-[2-[methyl(propyl)amino]propyl]pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile;formonitrile has a molecular weight of 644.89 g/mol, XLogP of 7.07, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-butyl-3-[4-(3-methylpiperidin-1-yl)-1-[2-[methyl(propyl)amino]propyl]pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile;formonitrile is sourced from PubChem (CID 178104698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).