2-amino-4-[4-butyl-3-[1-[(1-methylpyrrolidin-2-yl)methyl]-4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile

C33H43N9O2S — CID 178104834

IUPAC2-amino-4-[4-butyl-3-[1-[(1-methylpyrrolidin-2-yl)methyl]-4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile
SMILESCCCCc1c(-c2nc(N3CCCC4(COC4)C3)c3cnn(CC4CCCN4C)c3n2)noc1-c1c(CCC)sc(N)c1C#N
InChIInChI=1S/C33H43N9O2S/c1-4-6-11-22-27(39-44-28(22)26-23(15-34)29(35)45-25(26)9-5-2)30-37-31(41-14-8-12-33(18-41)19-43-20-33)24-16-36-42(32(24)38-30)17-21-10-7-13-40(21)3/h16,21H,4-14,17-20,35H2,1-3H3
InChIKeyMTJXMRLDHKANCT-UHFFFAOYSA-N
MW629.84 g/mol
LogP5.67
Rot. Bonds10

About 2-amino-4-[4-butyl-3-[1-[(1-methylpyrrolidin-2-yl)methyl]-4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile

2-amino-4-[4-butyl-3-[1-[(1-methylpyrrolidin-2-yl)methyl]-4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile (PubChem CID 178104834) has the molecular formula C33H43N9O2S and a molecular weight of 629.84 g/mol. Its IUPAC name is 2-amino-4-[4-butyl-3-[1-[(1-methylpyrrolidin-2-yl)methyl]-4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[4-butyl-3-[1-[(1-methylpyrrolidin-2-yl)methyl]-4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile
PubChem CID178104834
Molecular FormulaC33H43N9O2S
Molecular Weight629.84 g/mol
Exact Mass629.33
IUPAC Name2-amino-4-[4-butyl-3-[1-[(1-methylpyrrolidin-2-yl)methyl]-4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile
SMILESCCCCc1c(-c2nc(N3CCCC4(COC4)C3)c3cnn(CC4CCCN4C)c3n2)noc1-c1c(CCC)sc(N)c1C#N
InChIInChI=1S/C33H43N9O2S/c1-4-6-11-22-27(39-44-28(22)26-23(15-34)29(35)45-25(26)9-5-2)30-37-31(41-14-8-12-33(18-41)19-43-20-33)24-16-36-42(32(24)38-30)17-21-10-7-13-40(21)3/h16,21H,4-14,17-20,35H2,1-3H3
InChIKeyMTJXMRLDHKANCT-UHFFFAOYSA-N
XLogP5.67
TPSA135.15 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500629.84
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 2-amino-4-[4-butyl-3-[1-[(1-methylpyrrolidin-2-yl)methyl]-4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile 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-[1-[(1-methylpyrrolidin-2-yl)methyl]-4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile?
The IUPAC name of 2-amino-4-[4-butyl-3-[1-[(1-methylpyrrolidin-2-yl)methyl]-4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile (CID 178104834) is 2-amino-4-[4-butyl-3-[1-[(1-methylpyrrolidin-2-yl)methyl]-4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)pyrazolo[5,4-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-[1-[(1-methylpyrrolidin-2-yl)methyl]-4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile?
The canonical SMILES for 2-amino-4-[4-butyl-3-[1-[(1-methylpyrrolidin-2-yl)methyl]-4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile is CCCCc1c(-c2nc(N3CCCC4(COC4)C3)c3cnn(CC4CCCN4C)c3n2)noc1-c1c(CCC)sc(N)c1C#N.
What is the InChIKey of 2-amino-4-[4-butyl-3-[1-[(1-methylpyrrolidin-2-yl)methyl]-4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile?
The InChIKey is MTJXMRLDHKANCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N9O2S/c1-4-6-11-22-27(39-44-28(22)26-23(15-34)29(35)45-25(26)9-5-2)30-37-31(41-14-8-12-33(18-41)19-43-20-33)24-16-36-42(32(24)38-30)17-21-10-7-13-40(21)3/h16,21H,4-14,17-20,35H2,1-3H3.
What are the key properties of 2-amino-4-[4-butyl-3-[1-[(1-methylpyrrolidin-2-yl)methyl]-4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile?
2-amino-4-[4-butyl-3-[1-[(1-methylpyrrolidin-2-yl)methyl]-4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile has a molecular weight of 629.84 g/mol, XLogP of 5.67, 10 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-[1-[(1-methylpyrrolidin-2-yl)methyl]-4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile is sourced from PubChem (CID 178104834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).