(4S)-2-amino-4-[4-butyl-3-[4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C34H46N8O2S — CID 170030772

About (4S)-2-amino-4-[4-butyl-3-[4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

(4S)-2-amino-4-[4-butyl-3-[4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 170030772) has the molecular formula C34H46N8O2S and a molecular weight of 630.86 g/mol. Its IUPAC name is (4S)-2-amino-4-[4-butyl-3-[4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: (4S)-2-amino-4-[4-butyl-3-[4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• PubChem CID: 170030772
• Molecular Formula: C34H46N8O2S
• Molecular Weight: 630.86 g/mol
• Exact Mass: 630.35
• IUPAC Name: (4S)-2-amino-4-[4-butyl-3-[4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• SMILES: CCCCc1c(-c2nc(O[C@@H](C)[C@@H]3CCCN3C)cc(N3CCN(C)C4(CC4)C3)n2)noc1[C@H]1CCCc2sc(N)c(C#N)c21
• InChI: InChI=1S/C34H46N8O2S/c1-5-6-9-23-30(39-44-31(23)22-10-7-12-26-29(22)24(19-35)32(36)45-26)33-37-27(42-17-16-41(4)34(20-42)13-14-34)18-28(38-33)43-21(2)25-11-8-15-40(25)3/h18,21-22,25H,5-17,20,36H2,1-4H3/t21-,22-,25-/m0/s1
• InChIKey: JLXQGYQEYYCOJZ-HWBMXIPRSA-N
• XLogP: 5.60
• TPSA: 120.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	630.86
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-[4-butyl-3-[4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The IUPAC name of (4S)-2-amino-4-[4-butyl-3-[4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 170030772) is (4S)-2-amino-4-[4-butyl-3-[4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for (4S)-2-amino-4-[4-butyl-3-[4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for (4S)-2-amino-4-[4-butyl-3-[4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is CCCCc1c(-c2nc(O[C@@H](C)[C@@H]3CCCN3C)cc(N3CCN(C)C4(CC4)C3)n2)noc1[C@H]1CCCc2sc(N)c(C#N)c21.

What is the InChIKey of (4S)-2-amino-4-[4-butyl-3-[4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The InChIKey is JLXQGYQEYYCOJZ-HWBMXIPRSA-N. The full InChI is InChI=1S/C34H46N8O2S/c1-5-6-9-23-30(39-44-31(23)22-10-7-12-26-29(22)24(19-35)32(36)45-26)33-37-27(42-17-16-41(4)34(20-42)13-14-34)18-28(38-33)43-21(2)25-11-8-15-40(25)3/h18,21-22,25H,5-17,20,36H2,1-4H3/t21-,22-,25-/m0/s1.

What are the key properties of (4S)-2-amino-4-[4-butyl-3-[4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

(4S)-2-amino-4-[4-butyl-3-[4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 630.86 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-amino-4-[4-butyl-3-[4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170030772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).