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

C32H41N9O3S — CID 178105963

IUPAC2-amino-4-[4-butyl-3-[4-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile
SMILESCCCCc1c(-c2nc(N3CCOC4(COC4)C3)c3cnn(CC4CCCN4C)c3n2)noc1-c1c(CCC)sc(N)c1C#N
InChIInChI=1S/C32H41N9O3S/c1-4-6-10-21-26(38-44-27(21)25-22(14-33)28(34)45-24(25)8-5-2)29-36-30(40-12-13-43-32(17-40)18-42-19-32)23-15-35-41(31(23)37-29)16-20-9-7-11-39(20)3/h15,20H,4-13,16-19,34H2,1-3H3
InChIKeyGWQKQDNPJGEARG-UHFFFAOYSA-N
MW631.81 g/mol
LogP4.66
Rot. Bonds10

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

2-amino-4-[4-butyl-3-[4-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile (PubChem CID 178105963) has the molecular formula C32H41N9O3S and a molecular weight of 631.81 g/mol. Its IUPAC name is 2-amino-4-[4-butyl-3-[4-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-1-[(1-methylpyrrolidin-2-yl)methyl]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-[4-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile
PubChem CID178105963
Molecular FormulaC32H41N9O3S
Molecular Weight631.81 g/mol
Exact Mass631.31
IUPAC Name2-amino-4-[4-butyl-3-[4-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile
SMILESCCCCc1c(-c2nc(N3CCOC4(COC4)C3)c3cnn(CC4CCCN4C)c3n2)noc1-c1c(CCC)sc(N)c1C#N
InChIInChI=1S/C32H41N9O3S/c1-4-6-10-21-26(38-44-27(21)25-22(14-33)28(34)45-24(25)8-5-2)29-36-30(40-12-13-43-32(17-40)18-42-19-32)23-15-35-41(31(23)37-29)16-20-9-7-11-39(20)3/h15,20H,4-13,16-19,34H2,1-3H3
InChIKeyGWQKQDNPJGEARG-UHFFFAOYSA-N
XLogP4.66
TPSA144.38 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.81
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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

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Related Compounds

CID 178106545
CID 178106545
2-amino-4-[4-butyl-3-[4-[[1-(2-hydroxyethyl)pyrrolidin-2-yl]methylamino]-5-methanimidoyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile
CID 178105489
(7S)-2'-amino-3-[1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)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 178105779
2'-amino-3-[4-(3-ethyl-3-methylpiperidin-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 178105307
2-amino-4-[3-[5-amino-4-[amino-[3-(dimethylamino)butan-2-yl]amino]-6-methylsulfanylpyrimidin-2-yl]-4-butyl-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile
CID 178106659
(7S)-2'-amino-3-[4-[(3S)-3-cyano-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 178106282
2'-amino-3-[4-(3,4-dihydroxy-3-methylpiperidin-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 178106127
2'-amino-3-[1-[1-(1-ethylpyrrolidin-2-yl)ethyl]-4-(3-hydroxy-3-methylpiperidin-1-yl)pyrazolo[5,4-d]pyrimidin-6-yl]spiro[4,5-dihydropyrano[4,3-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178104669
(7S)-2'-amino-3-[4-[(3S,4S)-3-cyano-4-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 178107602
(7S)-2'-amino-3-[1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-(5-oxo-1,4-diazepan-1-yl)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 178106564
2'-amino-3-[4-(3-cyano-4-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 178106302
(4S)-2-amino-4-[5-[7-methyl-6-[(1-methylpyrrolidin-2-yl)methoxy]-9-(2-oxabicyclo[2.1.1]hexan-4-yl)-8-oxopurin-2-yl]-4-propyl-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 172612827

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-butyl-3-[4-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-1-[(1-methylpyrrolidin-2-yl)methyl]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-[4-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile (CID 178105963) is 2-amino-4-[4-butyl-3-[4-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-1-[(1-methylpyrrolidin-2-yl)methyl]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-[4-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-1-[(1-methylpyrrolidin-2-yl)methyl]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-[4-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile is CCCCc1c(-c2nc(N3CCOC4(COC4)C3)c3cnn(CC4CCCN4C)c3n2)noc1-c1c(CCC)sc(N)c1C#N.
What is the InChIKey of 2-amino-4-[4-butyl-3-[4-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile?
The InChIKey is GWQKQDNPJGEARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N9O3S/c1-4-6-10-21-26(38-44-27(21)25-22(14-33)28(34)45-24(25)8-5-2)29-36-30(40-12-13-43-32(17-40)18-42-19-32)23-15-35-41(31(23)37-29)16-20-9-7-11-39(20)3/h15,20H,4-13,16-19,34H2,1-3H3.
What are the key properties of 2-amino-4-[4-butyl-3-[4-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile?
2-amino-4-[4-butyl-3-[4-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile has a molecular weight of 631.81 g/mol, XLogP of 4.66, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-butyl-3-[4-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile is sourced from PubChem (CID 178105963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).