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

C30H36FN9O2S — CID 168850566

IUPAC(4S)-2-amino-4-[3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-methyltriazol-4-yl)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]3C[C@@H](F)CN3C)cc(-c3cnn(C)n3)n2)noc1[C@@]1(C)CCCc2sc(N)c(C#N)c21
InChIInChI=1S/C30H36FN9O2S/c1-6-8-18-26(38-42-27(18)30(3)10-7-9-23-25(30)19(13-32)28(33)43-23)29-35-20(21-14-34-40(5)37-21)12-24(36-29)41-16(2)22-11-17(31)15-39(22)4/h12,14,16-17,22H,6-11,15,33H2,1-5H3/t16-,17+,22-,30-/m0/s1
InChIKeyLGYJEJYONQPAGO-AQJXFMSDSA-N
MW605.74 g/mol
LogP4.85
Rot. Bonds8

About (4S)-2-amino-4-[3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-methyltriazol-4-yl)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-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-methyltriazol-4-yl)pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (PubChem CID 168850566) has the molecular formula C30H36FN9O2S and a molecular weight of 605.74 g/mol. Its IUPAC name is (4S)-2-amino-4-[3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-methyltriazol-4-yl)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-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-methyltriazol-4-yl)pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
PubChem CID168850566
Molecular FormulaC30H36FN9O2S
Molecular Weight605.74 g/mol
Exact Mass605.27
IUPAC Name(4S)-2-amino-4-[3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-methyltriazol-4-yl)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]3C[C@@H](F)CN3C)cc(-c3cnn(C)n3)n2)noc1[C@@]1(C)CCCc2sc(N)c(C#N)c21
InChIInChI=1S/C30H36FN9O2S/c1-6-8-18-26(38-42-27(18)30(3)10-7-9-23-25(30)19(13-32)28(33)43-23)29-35-20(21-14-34-40(5)37-21)12-24(36-29)41-16(2)22-11-17(31)15-39(22)4/h12,14,16-17,22H,6-11,15,33H2,1-5H3/t16-,17+,22-,30-/m0/s1
InChIKeyLGYJEJYONQPAGO-AQJXFMSDSA-N
XLogP4.85
TPSA144.80 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.74
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (4S)-2-amino-4-[3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-methyltriazol-4-yl)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-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-methyltriazol-4-yl)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-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-methyltriazol-4-yl)pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (CID 168850566) is (4S)-2-amino-4-[3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-methyltriazol-4-yl)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-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-methyltriazol-4-yl)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-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-methyltriazol-4-yl)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]3C[C@@H](F)CN3C)cc(-c3cnn(C)n3)n2)noc1[C@@]1(C)CCCc2sc(N)c(C#N)c21.
What is the InChIKey of (4S)-2-amino-4-[3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-methyltriazol-4-yl)pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The InChIKey is LGYJEJYONQPAGO-AQJXFMSDSA-N. The full InChI is InChI=1S/C30H36FN9O2S/c1-6-8-18-26(38-42-27(18)30(3)10-7-9-23-25(30)19(13-32)28(33)43-23)29-35-20(21-14-34-40(5)37-21)12-24(36-29)41-16(2)22-11-17(31)15-39(22)4/h12,14,16-17,22H,6-11,15,33H2,1-5H3/t16-,17+,22-,30-/m0/s1.
What are the key properties of (4S)-2-amino-4-[3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-methyltriazol-4-yl)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-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-methyltriazol-4-yl)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 605.74 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-[3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-methyltriazol-4-yl)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 168850566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).