2-amino-4-methyl-4-[3-[2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2-oxazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

C28H36N8O2S — CID 162494830

IUPAC2-amino-4-methyl-4-[3-[2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2-oxazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
SMILESC[C@H](Oc1nc(-c2cc(C3(C)CCCc4sc(N)c(C#N)c43)on2)cc(N2CCNCC2)n1)[C@@H]1CCCN1C
InChIInChI=1S/C28H36N8O2S/c1-17(21-6-5-11-35(21)3)37-27-32-19(15-24(33-27)36-12-9-31-10-13-36)20-14-23(38-34-20)28(2)8-4-7-22-25(28)18(16-29)26(30)39-22/h14-15,17,21,31H,4-13,30H2,1-3H3/t17-,21-,28?/m0/s1
InChIKeyNMDKOTJLLDUQAZ-CAXNXWCNSA-N
MW548.72 g/mol
LogP3.56
Rot. Bonds6

About 2-amino-4-methyl-4-[3-[2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2-oxazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

2-amino-4-methyl-4-[3-[2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2-oxazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (PubChem CID 162494830) has the molecular formula C28H36N8O2S and a molecular weight of 548.72 g/mol. Its IUPAC name is 2-amino-4-methyl-4-[3-[2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2-oxazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-methyl-4-[3-[2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2-oxazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
PubChem CID162494830
Molecular FormulaC28H36N8O2S
Molecular Weight548.72 g/mol
Exact Mass548.27
IUPAC Name2-amino-4-methyl-4-[3-[2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2-oxazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
SMILESC[C@H](Oc1nc(-c2cc(C3(C)CCCc4sc(N)c(C#N)c43)on2)cc(N2CCNCC2)n1)[C@@H]1CCCN1C
InChIInChI=1S/C28H36N8O2S/c1-17(21-6-5-11-35(21)3)37-27-32-19(15-24(33-27)36-12-9-31-10-13-36)20-14-23(38-34-20)28(2)8-4-7-22-25(28)18(16-29)26(30)39-22/h14-15,17,21,31H,4-13,30H2,1-3H3/t17-,21-,28?/m0/s1
InChIKeyNMDKOTJLLDUQAZ-CAXNXWCNSA-N
XLogP3.56
TPSA129.36 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.72
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methyl-4-[3-[2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2-oxazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-amino-4-methyl-4-[3-[2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2-oxazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (CID 162494830) is 2-amino-4-methyl-4-[3-[2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2-oxazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-methyl-4-[3-[2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2-oxazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-4-methyl-4-[3-[2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2-oxazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is C[C@H](Oc1nc(-c2cc(C3(C)CCCc4sc(N)c(C#N)c43)on2)cc(N2CCNCC2)n1)[C@@H]1CCCN1C.
What is the InChIKey of 2-amino-4-methyl-4-[3-[2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2-oxazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The InChIKey is NMDKOTJLLDUQAZ-CAXNXWCNSA-N. The full InChI is InChI=1S/C28H36N8O2S/c1-17(21-6-5-11-35(21)3)37-27-32-19(15-24(33-27)36-12-9-31-10-13-36)20-14-23(38-34-20)28(2)8-4-7-22-25(28)18(16-29)26(30)39-22/h14-15,17,21,31H,4-13,30H2,1-3H3/t17-,21-,28?/m0/s1.
What are the key properties of 2-amino-4-methyl-4-[3-[2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2-oxazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
2-amino-4-methyl-4-[3-[2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2-oxazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile has a molecular weight of 548.72 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methyl-4-[3-[2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2-oxazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 162494830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).