(4S)-4-[3-[6-(1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazin-4-yl)-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2-amino-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

C30H39N9O2S — CID 168833444

IUPAC(4S)-4-[3-[6-(1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazin-4-yl)-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2-amino-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
SMILESC[C@H](Oc1nc(-c2noc([C@@]3(C)CCCc4sc(N)c(C#N)c43)n2)cc(N2CCNC3CCCC32)n1)[C@@H]1CCCN1C
InChIInChI=1S/C30H39N9O2S/c1-17(21-9-6-13-38(21)3)40-29-34-20(15-24(35-29)39-14-12-33-19-7-4-8-22(19)39)27-36-28(41-37-27)30(2)11-5-10-23-25(30)18(16-31)26(32)42-23/h15,17,19,21-22,33H,4-14,32H2,1-3H3/t17-,19?,21-,22?,30-/m0/s1
InChIKeyYDDSDXIOWNIFGW-ZLGFYFDLSA-N
MW589.77 g/mol
LogP3.88
Rot. Bonds6

About (4S)-4-[3-[6-(1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazin-4-yl)-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2-amino-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

(4S)-4-[3-[6-(1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazin-4-yl)-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2-amino-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (PubChem CID 168833444) has the molecular formula C30H39N9O2S and a molecular weight of 589.77 g/mol. Its IUPAC name is (4S)-4-[3-[6-(1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazin-4-yl)-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2-amino-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-4-[3-[6-(1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazin-4-yl)-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2-amino-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
PubChem CID168833444
Molecular FormulaC30H39N9O2S
Molecular Weight589.77 g/mol
Exact Mass589.29
IUPAC Name(4S)-4-[3-[6-(1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazin-4-yl)-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2-amino-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
SMILESC[C@H](Oc1nc(-c2noc([C@@]3(C)CCCc4sc(N)c(C#N)c43)n2)cc(N2CCNC3CCCC32)n1)[C@@H]1CCCN1C
InChIInChI=1S/C30H39N9O2S/c1-17(21-9-6-13-38(21)3)40-29-34-20(15-24(35-29)39-14-12-33-19-7-4-8-22(19)39)27-36-28(41-37-27)30(2)11-5-10-23-25(30)18(16-31)26(32)42-23/h15,17,19,21-22,33H,4-14,32H2,1-3H3/t17-,19?,21-,22?,30-/m0/s1
InChIKeyYDDSDXIOWNIFGW-ZLGFYFDLSA-N
XLogP3.88
TPSA142.25 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.77
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (4S)-4-[3-[6-(1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazin-4-yl)-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2-amino-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)-4-[3-[6-(1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazin-4-yl)-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2-amino-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The IUPAC name of (4S)-4-[3-[6-(1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazin-4-yl)-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2-amino-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (CID 168833444) is (4S)-4-[3-[6-(1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazin-4-yl)-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2-amino-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for (4S)-4-[3-[6-(1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazin-4-yl)-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2-amino-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The canonical SMILES for (4S)-4-[3-[6-(1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazin-4-yl)-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2-amino-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is C[C@H](Oc1nc(-c2noc([C@@]3(C)CCCc4sc(N)c(C#N)c43)n2)cc(N2CCNC3CCCC32)n1)[C@@H]1CCCN1C.
What is the InChIKey of (4S)-4-[3-[6-(1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazin-4-yl)-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2-amino-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The InChIKey is YDDSDXIOWNIFGW-ZLGFYFDLSA-N. The full InChI is InChI=1S/C30H39N9O2S/c1-17(21-9-6-13-38(21)3)40-29-34-20(15-24(35-29)39-14-12-33-19-7-4-8-22(19)39)27-36-28(41-37-27)30(2)11-5-10-23-25(30)18(16-31)26(32)42-23/h15,17,19,21-22,33H,4-14,32H2,1-3H3/t17-,19?,21-,22?,30-/m0/s1.
What are the key properties of (4S)-4-[3-[6-(1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazin-4-yl)-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2-amino-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
(4S)-4-[3-[6-(1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazin-4-yl)-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2-amino-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile has a molecular weight of 589.77 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[3-[6-(1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazin-4-yl)-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2-amino-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 168833444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).