(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

C29H39N9O2S — CID 168833836

IUPAC(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
SMILESC[C@@H]1CN(c2cc(-c3noc([C@@]4(C)CCCc5sc(N)c(C#N)c54)n3)nc(O[C@@H](C)[C@@H]3CCCN3C)n2)[C@@H](C)CN1
InChIInChI=1S/C29H39N9O2S/c1-16-15-38(17(2)14-32-16)23-12-20(33-28(34-23)39-18(3)21-8-7-11-37(21)5)26-35-27(40-36-26)29(4)10-6-9-22-24(29)19(13-30)25(31)41-22/h12,16-18,21,32H,6-11,14-15,31H2,1-5H3/t16-,17+,18+,21+,29+/m1/s1
InChIKeyAWVUZQWIXJHGOX-SOEHHIQSSA-N
MW577.76 g/mol
LogP3.73
Rot. Bonds6

About (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

(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 (PubChem CID 168833836) has the molecular formula C29H39N9O2S and a molecular weight of 577.76 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID168833836
Molecular FormulaC29H39N9O2S
Molecular Weight577.76 g/mol
Exact Mass577.29
IUPAC Name(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
SMILESC[C@@H]1CN(c2cc(-c3noc([C@@]4(C)CCCc5sc(N)c(C#N)c54)n3)nc(O[C@@H](C)[C@@H]3CCCN3C)n2)[C@@H](C)CN1
InChIInChI=1S/C29H39N9O2S/c1-16-15-38(17(2)14-32-16)23-12-20(33-28(34-23)39-18(3)21-8-7-11-37(21)5)26-35-27(40-36-26)29(4)10-6-9-22-24(29)19(13-30)25(31)41-22/h12,16-18,21,32H,6-11,14-15,31H2,1-5H3/t16-,17+,18+,21+,29+/m1/s1
InChIKeyAWVUZQWIXJHGOX-SOEHHIQSSA-N
XLogP3.73
TPSA142.25 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.76
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CN(c2cc(-c3noc([C@@]4(C)CCCc5sc(N)c(C#N)c54)n3)nc(O[C@@H](C)[C@@H]3CCCN3C)n2)[C@@H](C)CN1.
What is the InChIKey of (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?
The InChIKey is AWVUZQWIXJHGOX-SOEHHIQSSA-N. The full InChI is InChI=1S/C29H39N9O2S/c1-16-15-38(17(2)14-32-16)23-12-20(33-28(34-23)39-18(3)21-8-7-11-37(21)5)26-35-27(40-36-26)29(4)10-6-9-22-24(29)19(13-30)25(31)41-22/h12,16-18,21,32H,6-11,14-15,31H2,1-5H3/t16-,17+,18+,21+,29+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 577.76 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 168833836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).