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

C34H45FN8O2S — CID 170030740

IUPAC(4S)-2-amino-4-[4-butyl-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(5S)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCCCCc1c(-c2nc(O[C@@H](C)[C@@H]3C[C@@H](F)CN3C)cc(N3C[C@H](C)NC4(CC4)C3)n2)noc1[C@H]1CCCc2sc(N)c(C#N)c21
InChIInChI=1S/C34H45FN8O2S/c1-5-6-8-23-30(41-45-31(23)22-9-7-10-26-29(22)24(15-36)32(37)46-26)33-38-27(43-16-19(2)40-34(18-43)11-12-34)14-28(39-33)44-20(3)25-13-21(35)17-42(25)4/h14,19-22,25,40H,5-13,16-18,37H2,1-4H3/t19-,20-,21+,22-,25-/m0/s1
InChIKeyHEJCQURSGDNPTJ-SREISXPZSA-N
MW648.85 g/mol
LogP5.60
Rot. Bonds9

About (4S)-2-amino-4-[4-butyl-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(5S)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]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-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(5S)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 170030740) has the molecular formula C34H45FN8O2S and a molecular weight of 648.85 g/mol. Its IUPAC name is (4S)-2-amino-4-[4-butyl-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(5S)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]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-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(5S)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID170030740
Molecular FormulaC34H45FN8O2S
Molecular Weight648.85 g/mol
Exact Mass648.34
IUPAC Name(4S)-2-amino-4-[4-butyl-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(5S)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCCCCc1c(-c2nc(O[C@@H](C)[C@@H]3C[C@@H](F)CN3C)cc(N3C[C@H](C)NC4(CC4)C3)n2)noc1[C@H]1CCCc2sc(N)c(C#N)c21
InChIInChI=1S/C34H45FN8O2S/c1-5-6-8-23-30(41-45-31(23)22-9-7-10-26-29(22)24(15-36)32(37)46-26)33-38-27(43-16-19(2)40-34(18-43)11-12-34)14-28(39-33)44-20(3)25-13-21(35)17-42(25)4/h14,19-22,25,40H,5-13,16-18,37H2,1-4H3/t19-,20-,21+,22-,25-/m0/s1
InChIKeyHEJCQURSGDNPTJ-SREISXPZSA-N
XLogP5.60
TPSA129.36 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500648.85
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-[4-butyl-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(5S)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]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-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(5S)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 170030740) is (4S)-2-amino-4-[4-butyl-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(5S)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]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-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(5S)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]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-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(5S)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]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]3C[C@@H](F)CN3C)cc(N3C[C@H](C)NC4(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-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(5S)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is HEJCQURSGDNPTJ-SREISXPZSA-N. The full InChI is InChI=1S/C34H45FN8O2S/c1-5-6-8-23-30(41-45-31(23)22-9-7-10-26-29(22)24(15-36)32(37)46-26)33-38-27(43-16-19(2)40-34(18-43)11-12-34)14-28(39-33)44-20(3)25-13-21(35)17-42(25)4/h14,19-22,25,40H,5-13,16-18,37H2,1-4H3/t19-,20-,21+,22-,25-/m0/s1.
What are the key properties of (4S)-2-amino-4-[4-butyl-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(5S)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]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-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(5S)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 648.85 g/mol, XLogP of 5.60, 9 rotatable bonds, 2 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-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(5S)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170030740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).