(4S)-2-amino-4-methyl-4-[3-[2-[(1-methyl-1-azaspiro[4.4]nonan-9-yl)oxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

C29H37N9O2S — CID 168833584

IUPAC(4S)-2-amino-4-methyl-4-[3-[2-[(1-methyl-1-azaspiro[4.4]nonan-9-yl)oxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
SMILESCN1CCCC12CCCC2Oc1nc(-c2noc([C@@]3(C)CCCc4sc(N)c(C#N)c43)n2)cc(N2CCNCC2)n1
InChIInChI=1S/C29H37N9O2S/c1-28(8-3-6-20-23(28)18(17-30)24(31)41-20)26-35-25(36-40-26)19-16-22(38-14-11-32-12-15-38)34-27(33-19)39-21-7-4-9-29(21)10-5-13-37(29)2/h16,21,32H,3-15,31H2,1-2H3/t21?,28-,29?/m0/s1
InChIKeyZZERWEMKVRXZNY-QGEOKYBTSA-N
MW575.74 g/mol
LogP3.49
Rot. Bonds5

About (4S)-2-amino-4-methyl-4-[3-[2-[(1-methyl-1-azaspiro[4.4]nonan-9-yl)oxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

(4S)-2-amino-4-methyl-4-[3-[2-[(1-methyl-1-azaspiro[4.4]nonan-9-yl)oxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (PubChem CID 168833584) has the molecular formula C29H37N9O2S and a molecular weight of 575.74 g/mol. Its IUPAC name is (4S)-2-amino-4-methyl-4-[3-[2-[(1-methyl-1-azaspiro[4.4]nonan-9-yl)oxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-methyl-4-[3-[2-[(1-methyl-1-azaspiro[4.4]nonan-9-yl)oxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
PubChem CID168833584
Molecular FormulaC29H37N9O2S
Molecular Weight575.74 g/mol
Exact Mass575.28
IUPAC Name(4S)-2-amino-4-methyl-4-[3-[2-[(1-methyl-1-azaspiro[4.4]nonan-9-yl)oxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
SMILESCN1CCCC12CCCC2Oc1nc(-c2noc([C@@]3(C)CCCc4sc(N)c(C#N)c43)n2)cc(N2CCNCC2)n1
InChIInChI=1S/C29H37N9O2S/c1-28(8-3-6-20-23(28)18(17-30)24(31)41-20)26-35-25(36-40-26)19-16-22(38-14-11-32-12-15-38)34-27(33-19)39-21-7-4-9-29(21)10-5-13-37(29)2/h16,21,32H,3-15,31H2,1-2H3/t21?,28-,29?/m0/s1
InChIKeyZZERWEMKVRXZNY-QGEOKYBTSA-N
XLogP3.49
TPSA142.25 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.74
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (4S)-2-amino-4-methyl-4-[3-[2-[(1-methyl-1-azaspiro[4.4]nonan-9-yl)oxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-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

(4S)-2-amino-4-methyl-4-[3-[2-[(6-methyl-6-azaspiro[3.4]octan-2-yl)oxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 168833659
(4S)-2-amino-4-methyl-4-[3-[2-[(1S)-1-[(2S)-1-(1-methylpiperidin-4-yl)pyrrolidin-2-yl]ethoxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 168833507
2-amino-4-[3-[6-(4-cyclopropylpiperazin-1-yl)-4-piperazin-1-yl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 168833795
2-amino-4-[3-[6-(4-ethyl-3-methylpiperazin-1-yl)-4-piperazin-1-yl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 168833749
2-amino-4-[3-[6-(4-ethylpiperazin-1-yl)-4-(3-methylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 168833755
(4S)-3-isocyano-4-methyl-4-[3-[2-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophen-2-amine
CID 168833499
(4S)-4-[3-[6-(1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazin-4-yl)-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2-amino-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 168833444
(4S)-2-amino-4-methyl-4-[3-[2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(4-prop-2-enoyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 168833855
(4S)-2-amino-4-methyl-4-[3-[6-(4-methylpiperazin-1-yl)-4-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]oxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 168833474
(4S)-2-amino-4-[3-[6-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 168833836
(4S)-2-amino-4-[3-[6-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-4-piperidin-3-yloxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 168833660
(4S)-2-amino-4-[3-[6-(2,6-diazaspiro[3.4]octan-6-yl)-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 168833841

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-methyl-4-[3-[2-[(1-methyl-1-azaspiro[4.4]nonan-9-yl)oxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-methyl-4-[3-[2-[(1-methyl-1-azaspiro[4.4]nonan-9-yl)oxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (CID 168833584) is (4S)-2-amino-4-methyl-4-[3-[2-[(1-methyl-1-azaspiro[4.4]nonan-9-yl)oxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-methyl-4-[3-[2-[(1-methyl-1-azaspiro[4.4]nonan-9-yl)oxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-methyl-4-[3-[2-[(1-methyl-1-azaspiro[4.4]nonan-9-yl)oxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is CN1CCCC12CCCC2Oc1nc(-c2noc([C@@]3(C)CCCc4sc(N)c(C#N)c43)n2)cc(N2CCNCC2)n1.
What is the InChIKey of (4S)-2-amino-4-methyl-4-[3-[2-[(1-methyl-1-azaspiro[4.4]nonan-9-yl)oxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The InChIKey is ZZERWEMKVRXZNY-QGEOKYBTSA-N. The full InChI is InChI=1S/C29H37N9O2S/c1-28(8-3-6-20-23(28)18(17-30)24(31)41-20)26-35-25(36-40-26)19-16-22(38-14-11-32-12-15-38)34-27(33-19)39-21-7-4-9-29(21)10-5-13-37(29)2/h16,21,32H,3-15,31H2,1-2H3/t21?,28-,29?/m0/s1.
What are the key properties of (4S)-2-amino-4-methyl-4-[3-[2-[(1-methyl-1-azaspiro[4.4]nonan-9-yl)oxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
(4S)-2-amino-4-methyl-4-[3-[2-[(1-methyl-1-azaspiro[4.4]nonan-9-yl)oxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile has a molecular weight of 575.74 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-methyl-4-[3-[2-[(1-methyl-1-azaspiro[4.4]nonan-9-yl)oxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 168833584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).