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

C33H46N8O2S — CID 170025479

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

(4S)-2-amino-4-[3-[4-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (PubChem CID 170025479) has the molecular formula C33H46N8O2S and a molecular weight of 618.85 g/mol. Its IUPAC name is (4S)-2-amino-4-[3-[4-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: (4S)-2-amino-4-[3-[4-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
• PubChem CID: 170025479
• Molecular Formula: C33H46N8O2S
• Molecular Weight: 618.85 g/mol
• Exact Mass: 618.35
• IUPAC Name: (4S)-2-amino-4-[3-[4-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
• SMILES: CCCc1c(-c2nc(O[C@@H](C)[C@@H]3CCCN3C)cc(N3C[C@H](C)N[C@@H](C)C3)n2)noc1[C@@]1(C)CCCc2sc(N)c(C#N)c21
• InChI: InChI=1S/C33H46N8O2S/c1-7-10-22-29(39-43-30(22)33(5)13-8-12-25-28(33)23(16-34)31(35)44-25)32-37-26(41-17-19(2)36-20(3)18-41)15-27(38-32)42-21(4)24-11-9-14-40(24)6/h15,19-21,24,36H,7-14,17-18,35H2,1-6H3/t19-,20-,21-,24-,33-/m0/s1
• InChIKey: WHWVIGGMDHUYLV-CYOKPFBESA-N
• XLogP: 5.29
• TPSA: 129.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	618.85
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-[3-[4-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?

The IUPAC name of (4S)-2-amino-4-[3-[4-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (CID 170025479) is (4S)-2-amino-4-[3-[4-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for (4S)-2-amino-4-[3-[4-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?

The canonical SMILES for (4S)-2-amino-4-[3-[4-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is CCCc1c(-c2nc(O[C@@H](C)[C@@H]3CCCN3C)cc(N3C[C@H](C)N[C@@H](C)C3)n2)noc1[C@@]1(C)CCCc2sc(N)c(C#N)c21.

What is the InChIKey of (4S)-2-amino-4-[3-[4-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?

The InChIKey is WHWVIGGMDHUYLV-CYOKPFBESA-N. The full InChI is InChI=1S/C33H46N8O2S/c1-7-10-22-29(39-43-30(22)33(5)13-8-12-25-28(33)23(16-34)31(35)44-25)32-37-26(41-17-19(2)36-20(3)18-41)15-27(38-32)42-21(4)24-11-9-14-40(24)6/h15,19-21,24,36H,7-14,17-18,35H2,1-6H3/t19-,20-,21-,24-,33-/m0/s1.

What are the key properties of (4S)-2-amino-4-[3-[4-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?

(4S)-2-amino-4-[3-[4-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile has a molecular weight of 618.85 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-amino-4-[3-[4-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170025479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).