(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

C28H35N9O2S — CID 168833659

IUPAC(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
SMILESCN1CCC2(CC(Oc3nc(-c4noc([C@@]5(C)CCCc6sc(N)c(C#N)c65)n4)cc(N4CCNCC4)n3)C2)C1
InChIInChI=1S/C28H35N9O2S/c1-27(5-3-4-20-22(27)18(15-29)23(30)40-20)25-34-24(35-39-25)19-12-21(37-10-7-31-8-11-37)33-26(32-19)38-17-13-28(14-17)6-9-36(2)16-28/h12,17,31H,3-11,13-14,16,30H2,1-2H3/t17?,27-,28?/m0/s1
InChIKeyFBDSYIAHBKWYCZ-DMSUIORMSA-N
MW561.72 g/mol
LogP2.96
Rot. Bonds5

About (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

(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 (PubChem CID 168833659) has the molecular formula C28H35N9O2S and a molecular weight of 561.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID168833659
Molecular FormulaC28H35N9O2S
Molecular Weight561.72 g/mol
Exact Mass561.26
IUPAC Name(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
SMILESCN1CCC2(CC(Oc3nc(-c4noc([C@@]5(C)CCCc6sc(N)c(C#N)c65)n4)cc(N4CCNCC4)n3)C2)C1
InChIInChI=1S/C28H35N9O2S/c1-27(5-3-4-20-22(27)18(15-29)23(30)40-20)25-34-24(35-39-25)19-12-21(37-10-7-31-8-11-37)33-26(32-19)38-17-13-28(14-17)6-9-36(2)16-28/h12,17,31H,3-11,13-14,16,30H2,1-2H3/t17?,27-,28?/m0/s1
InChIKeyFBDSYIAHBKWYCZ-DMSUIORMSA-N
XLogP2.96
TPSA142.25 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.72
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CCC2(CC(Oc3nc(-c4noc([C@@]5(C)CCCc6sc(N)c(C#N)c65)n4)cc(N4CCNCC4)n3)C2)C1.
What is the InChIKey of (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?
The InChIKey is FBDSYIAHBKWYCZ-DMSUIORMSA-N. The full InChI is InChI=1S/C28H35N9O2S/c1-27(5-3-4-20-22(27)18(15-29)23(30)40-20)25-34-24(35-39-25)19-12-21(37-10-7-31-8-11-37)33-26(32-19)38-17-13-28(14-17)6-9-36(2)16-28/h12,17,31H,3-11,13-14,16,30H2,1-2H3/t17?,27-,28?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 561.72 g/mol, XLogP of 2.96, 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-[(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 is sourced from PubChem (CID 168833659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).