(4S)-2-amino-4-[3-[4-[(3R,4S)-3-(dimethylamino)-4-fluoropyrrolidin-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

C33H45FN8O2S — CID 168850995

IUPAC(4S)-2-amino-4-[3-[4-[(3R,4S)-3-(dimethylamino)-4-fluoropyrrolidin-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
SMILESCCCc1c(-c2nc(O[C@@H](C)[C@@H]3CCCN3C)cc(N3C[C@@H](N(C)C)[C@@H](F)C3)n2)noc1[C@@]1(C)CCCc2sc(N)c(C#N)c21
InChIInChI=1S/C33H45FN8O2S/c1-7-10-20-29(39-44-30(20)33(3)13-8-12-25-28(33)21(16-35)31(36)45-25)32-37-26(42-17-22(34)24(18-42)40(4)5)15-27(38-32)43-19(2)23-11-9-14-41(23)6/h15,19,22-24H,7-14,17-18,36H2,1-6H3/t19-,22-,23-,24+,33-/m0/s1
InChIKeyYZBAKMDIMBNVGZ-KVINQWBLSA-N
MW636.84 g/mol
LogP5.19
Rot. Bonds9

About (4S)-2-amino-4-[3-[4-[(3R,4S)-3-(dimethylamino)-4-fluoropyrrolidin-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-[(3R,4S)-3-(dimethylamino)-4-fluoropyrrolidin-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 168850995) has the molecular formula C33H45FN8O2S and a molecular weight of 636.84 g/mol. Its IUPAC name is (4S)-2-amino-4-[3-[4-[(3R,4S)-3-(dimethylamino)-4-fluoropyrrolidin-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-[(3R,4S)-3-(dimethylamino)-4-fluoropyrrolidin-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 CID168850995
Molecular FormulaC33H45FN8O2S
Molecular Weight636.84 g/mol
Exact Mass636.34
IUPAC Name(4S)-2-amino-4-[3-[4-[(3R,4S)-3-(dimethylamino)-4-fluoropyrrolidin-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
SMILESCCCc1c(-c2nc(O[C@@H](C)[C@@H]3CCCN3C)cc(N3C[C@@H](N(C)C)[C@@H](F)C3)n2)noc1[C@@]1(C)CCCc2sc(N)c(C#N)c21
InChIInChI=1S/C33H45FN8O2S/c1-7-10-20-29(39-44-30(20)33(3)13-8-12-25-28(33)21(16-35)31(36)45-25)32-37-26(42-17-22(34)24(18-42)40(4)5)15-27(38-32)43-19(2)23-11-9-14-41(23)6/h15,19,22-24H,7-14,17-18,36H2,1-6H3/t19-,22-,23-,24+,33-/m0/s1
InChIKeyYZBAKMDIMBNVGZ-KVINQWBLSA-N
XLogP5.19
TPSA120.57 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500636.84
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (4S)-2-amino-4-[3-[4-[(3R,4S)-3-(dimethylamino)-4-fluoropyrrolidin-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-[3-[4-[(3R,4S)-3-(dimethylamino)-4-fluoropyrrolidin-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-[(3R,4S)-3-(dimethylamino)-4-fluoropyrrolidin-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 168850995) is (4S)-2-amino-4-[3-[4-[(3R,4S)-3-(dimethylamino)-4-fluoropyrrolidin-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-[(3R,4S)-3-(dimethylamino)-4-fluoropyrrolidin-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-[(3R,4S)-3-(dimethylamino)-4-fluoropyrrolidin-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](N(C)C)[C@@H](F)C3)n2)noc1[C@@]1(C)CCCc2sc(N)c(C#N)c21.
What is the InChIKey of (4S)-2-amino-4-[3-[4-[(3R,4S)-3-(dimethylamino)-4-fluoropyrrolidin-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 YZBAKMDIMBNVGZ-KVINQWBLSA-N. The full InChI is InChI=1S/C33H45FN8O2S/c1-7-10-20-29(39-44-30(20)33(3)13-8-12-25-28(33)21(16-35)31(36)45-25)32-37-26(42-17-22(34)24(18-42)40(4)5)15-27(38-32)43-19(2)23-11-9-14-41(23)6/h15,19,22-24H,7-14,17-18,36H2,1-6H3/t19-,22-,23-,24+,33-/m0/s1.
What are the key properties of (4S)-2-amino-4-[3-[4-[(3R,4S)-3-(dimethylamino)-4-fluoropyrrolidin-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-[(3R,4S)-3-(dimethylamino)-4-fluoropyrrolidin-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 636.84 g/mol, XLogP of 5.19, 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-[3-[4-[(3R,4S)-3-(dimethylamino)-4-fluoropyrrolidin-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 168850995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).