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

C33H45FN8O2S — CID 170030725

IUPAC(4S)-2-amino-4-[4-butyl-3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]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(N3CC[C@H](N(C)C)C3)n2)noc1[C@H]1CCCc2sc(N)c(C#N)c21
InChIInChI=1S/C33H45FN8O2S/c1-6-7-9-23-30(39-44-31(23)22-10-8-11-26-29(22)24(16-35)32(36)45-26)33-37-27(42-13-12-21(18-42)40(3)4)15-28(38-33)43-19(2)25-14-20(34)17-41(25)5/h15,19-22,25H,6-14,17-18,36H2,1-5H3/t19-,20+,21-,22-,25-/m0/s1
InChIKeyBAPGFHPJTPTKTB-AXCBGKTRSA-N
MW636.84 g/mol
LogP5.41
Rot. Bonds10

About (4S)-2-amino-4-[4-butyl-3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(1S)-1-[(2S,4R)-4-fluoro-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-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 170030725) has the molecular formula C33H45FN8O2S and a molecular weight of 636.84 g/mol. Its IUPAC name is (4S)-2-amino-4-[4-butyl-3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(1S)-1-[(2S,4R)-4-fluoro-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-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID170030725
Molecular FormulaC33H45FN8O2S
Molecular Weight636.84 g/mol
Exact Mass636.34
IUPAC Name(4S)-2-amino-4-[4-butyl-3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]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(N3CC[C@H](N(C)C)C3)n2)noc1[C@H]1CCCc2sc(N)c(C#N)c21
InChIInChI=1S/C33H45FN8O2S/c1-6-7-9-23-30(39-44-31(23)22-10-8-11-26-29(22)24(16-35)32(36)45-26)33-37-27(42-13-12-21(18-42)40(3)4)15-28(38-33)43-19(2)25-14-20(34)17-41(25)5/h15,19-22,25H,6-14,17-18,36H2,1-5H3/t19-,20+,21-,22-,25-/m0/s1
InChIKeyBAPGFHPJTPTKTB-AXCBGKTRSA-N
XLogP5.41
TPSA120.57 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500636.84
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (4S)-2-amino-4-[4-butyl-3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]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-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(1S)-1-[(2S,4R)-4-fluoro-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-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 170030725) is (4S)-2-amino-4-[4-butyl-3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(1S)-1-[(2S,4R)-4-fluoro-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-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(1S)-1-[(2S,4R)-4-fluoro-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-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(1S)-1-[(2S,4R)-4-fluoro-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]3C[C@@H](F)CN3C)cc(N3CC[C@H](N(C)C)C3)n2)noc1[C@H]1CCCc2sc(N)c(C#N)c21.
What is the InChIKey of (4S)-2-amino-4-[4-butyl-3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(1S)-1-[(2S,4R)-4-fluoro-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 BAPGFHPJTPTKTB-AXCBGKTRSA-N. The full InChI is InChI=1S/C33H45FN8O2S/c1-6-7-9-23-30(39-44-31(23)22-10-8-11-26-29(22)24(16-35)32(36)45-26)33-37-27(42-13-12-21(18-42)40(3)4)15-28(38-33)43-19(2)25-14-20(34)17-41(25)5/h15,19-22,25H,6-14,17-18,36H2,1-5H3/t19-,20+,21-,22-,25-/m0/s1.
What are the key properties of (4S)-2-amino-4-[4-butyl-3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(1S)-1-[(2S,4R)-4-fluoro-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-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(1S)-1-[(2S,4R)-4-fluoro-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 636.84 g/mol, XLogP of 5.41, 10 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-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(1S)-1-[(2S,4R)-4-fluoro-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 170030725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).