(4S)-2-amino-4-methyl-4-[3-[2-[(1S)-1-[(2S)-1-(1-methylpiperidin-4-yl)pyrrolidin-2-yl]ethoxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

C32H44N10O2S — CID 168833507

About (4S)-2-amino-4-methyl-4-[3-[2-[(1S)-1-[(2S)-1-(1-methylpiperidin-4-yl)pyrrolidin-2-yl]ethoxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

(4S)-2-amino-4-methyl-4-[3-[2-[(1S)-1-[(2S)-1-(1-methylpiperidin-4-yl)pyrrolidin-2-yl]ethoxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (PubChem CID 168833507) has the molecular formula C32H44N10O2S and a molecular weight of 632.84 g/mol. Its IUPAC name is (4S)-2-amino-4-methyl-4-[3-[2-[(1S)-1-[(2S)-1-(1-methylpiperidin-4-yl)pyrrolidin-2-yl]ethoxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: (4S)-2-amino-4-methyl-4-[3-[2-[(1S)-1-[(2S)-1-(1-methylpiperidin-4-yl)pyrrolidin-2-yl]ethoxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
• PubChem CID: 168833507
• Molecular Formula: C32H44N10O2S
• Molecular Weight: 632.84 g/mol
• Exact Mass: 632.34
• IUPAC Name: (4S)-2-amino-4-methyl-4-[3-[2-[(1S)-1-[(2S)-1-(1-methylpiperidin-4-yl)pyrrolidin-2-yl]ethoxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
• SMILES: C[C@H](Oc1nc(-c2noc([C@@]3(C)CCCc4sc(N)c(C#N)c43)n2)cc(N2CCNCC2)n1)[C@@H]1CCCN1C1CCN(C)CC1
• InChI: InChI=1S/C32H44N10O2S/c1-20(24-6-5-13-42(24)21-8-14-40(3)15-9-21)43-31-36-23(18-26(37-31)41-16-11-35-12-17-41)29-38-30(44-39-29)32(2)10-4-7-25-27(32)22(19-33)28(34)45-25/h18,20-21,24,35H,4-17,34H2,1-3H3/t20-,24-,32-/m0/s1
• InChIKey: WYWPMIJEYMMZBT-NMBBPBTKSA-N
• XLogP: 3.42
• TPSA: 145.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.84
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-methyl-4-[3-[2-[(1S)-1-[(2S)-1-(1-methylpiperidin-4-yl)pyrrolidin-2-yl]ethoxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?

The IUPAC name of (4S)-2-amino-4-methyl-4-[3-[2-[(1S)-1-[(2S)-1-(1-methylpiperidin-4-yl)pyrrolidin-2-yl]ethoxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (CID 168833507) is (4S)-2-amino-4-methyl-4-[3-[2-[(1S)-1-[(2S)-1-(1-methylpiperidin-4-yl)pyrrolidin-2-yl]ethoxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for (4S)-2-amino-4-methyl-4-[3-[2-[(1S)-1-[(2S)-1-(1-methylpiperidin-4-yl)pyrrolidin-2-yl]ethoxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?

The canonical SMILES for (4S)-2-amino-4-methyl-4-[3-[2-[(1S)-1-[(2S)-1-(1-methylpiperidin-4-yl)pyrrolidin-2-yl]ethoxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-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(N2CCNCC2)n1)[C@@H]1CCCN1C1CCN(C)CC1.

What is the InChIKey of (4S)-2-amino-4-methyl-4-[3-[2-[(1S)-1-[(2S)-1-(1-methylpiperidin-4-yl)pyrrolidin-2-yl]ethoxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?

The InChIKey is WYWPMIJEYMMZBT-NMBBPBTKSA-N. The full InChI is InChI=1S/C32H44N10O2S/c1-20(24-6-5-13-42(24)21-8-14-40(3)15-9-21)43-31-36-23(18-26(37-31)41-16-11-35-12-17-41)29-38-30(44-39-29)32(2)10-4-7-25-27(32)22(19-33)28(34)45-25/h18,20-21,24,35H,4-17,34H2,1-3H3/t20-,24-,32-/m0/s1.

What are the key properties of (4S)-2-amino-4-methyl-4-[3-[2-[(1S)-1-[(2S)-1-(1-methylpiperidin-4-yl)pyrrolidin-2-yl]ethoxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?

(4S)-2-amino-4-methyl-4-[3-[2-[(1S)-1-[(2S)-1-(1-methylpiperidin-4-yl)pyrrolidin-2-yl]ethoxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile has a molecular weight of 632.84 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-amino-4-methyl-4-[3-[2-[(1S)-1-[(2S)-1-(1-methylpiperidin-4-yl)pyrrolidin-2-yl]ethoxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 168833507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).