2-amino-4-[3-[2-[[1-[[4-[[1-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]triazol-4-yl]oxymethyl]-4-methylpiperidin-1-yl]methyl]cyclopropyl]methoxy]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C35H43N11O5S — CID 178086156

About 2-amino-4-[3-[2-[[1-[[4-[[1-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]triazol-4-yl]oxymethyl]-4-methylpiperidin-1-yl]methyl]cyclopropyl]methoxy]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

2-amino-4-[3-[2-[[1-[[4-[[1-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]triazol-4-yl]oxymethyl]-4-methylpiperidin-1-yl]methyl]cyclopropyl]methoxy]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 178086156) has the molecular formula C35H43N11O5S and a molecular weight of 729.87 g/mol. Its IUPAC name is 2-amino-4-[3-[2-[[1-[[4-[[1-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]triazol-4-yl]oxymethyl]-4-methylpiperidin-1-yl]methyl]cyclopropyl]methoxy]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[3-[2-[[1-[[4-[[1-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]triazol-4-yl]oxymethyl]-4-methylpiperidin-1-yl]methyl]cyclopropyl]methoxy]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• PubChem CID: 178086156
• Molecular Formula: C35H43N11O5S
• Molecular Weight: 729.87 g/mol
• Exact Mass: 729.32
• IUPAC Name: 2-amino-4-[3-[2-[[1-[[4-[[1-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]triazol-4-yl]oxymethyl]-4-methylpiperidin-1-yl]methyl]cyclopropyl]methoxy]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• SMILES: CC1(COc2cn(CC(=O)N3CCC(O)C3)nn2)CCN(CC2(COc3nccc(-c4noc(C5CCCc6sc(N)c(C#N)c65)n4)n3)CC2)CC1
• InChI: InChI=1S/C35H43N11O5S/c1-34(20-49-27-17-46(43-41-27)18-28(48)45-12-6-22(47)16-45)9-13-44(14-10-34)19-35(7-8-35)21-50-33-38-11-5-25(39-33)31-40-32(51-42-31)23-3-2-4-26-29(23)24(15-36)30(37)52-26/h5,11,17,22-23,47H,2-4,6-10,12-14,16,18-21,37H2,1H3
• InChIKey: NXAQLBWEBKDDAJ-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 207.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.87
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-[2-[[1-[[4-[[1-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]triazol-4-yl]oxymethyl]-4-methylpiperidin-1-yl]methyl]cyclopropyl]methoxy]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[3-[2-[[1-[[4-[[1-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]triazol-4-yl]oxymethyl]-4-methylpiperidin-1-yl]methyl]cyclopropyl]methoxy]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 178086156) is 2-amino-4-[3-[2-[[1-[[4-[[1-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]triazol-4-yl]oxymethyl]-4-methylpiperidin-1-yl]methyl]cyclopropyl]methoxy]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[3-[2-[[1-[[4-[[1-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]triazol-4-yl]oxymethyl]-4-methylpiperidin-1-yl]methyl]cyclopropyl]methoxy]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[3-[2-[[1-[[4-[[1-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]triazol-4-yl]oxymethyl]-4-methylpiperidin-1-yl]methyl]cyclopropyl]methoxy]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is CC1(COc2cn(CC(=O)N3CCC(O)C3)nn2)CCN(CC2(COc3nccc(-c4noc(C5CCCc6sc(N)c(C#N)c65)n4)n3)CC2)CC1.

What is the InChIKey of 2-amino-4-[3-[2-[[1-[[4-[[1-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]triazol-4-yl]oxymethyl]-4-methylpiperidin-1-yl]methyl]cyclopropyl]methoxy]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The InChIKey is NXAQLBWEBKDDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N11O5S/c1-34(20-49-27-17-46(43-41-27)18-28(48)45-12-6-22(47)16-45)9-13-44(14-10-34)19-35(7-8-35)21-50-33-38-11-5-25(39-33)31-40-32(51-42-31)23-3-2-4-26-29(23)24(15-36)30(37)52-26/h5,11,17,22-23,47H,2-4,6-10,12-14,16,18-21,37H2,1H3.

What are the key properties of 2-amino-4-[3-[2-[[1-[[4-[[1-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]triazol-4-yl]oxymethyl]-4-methylpiperidin-1-yl]methyl]cyclopropyl]methoxy]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

2-amino-4-[3-[2-[[1-[[4-[[1-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]triazol-4-yl]oxymethyl]-4-methylpiperidin-1-yl]methyl]cyclopropyl]methoxy]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 729.87 g/mol, XLogP of 3.03, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[3-[2-[[1-[[4-[[1-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]triazol-4-yl]oxymethyl]-4-methylpiperidin-1-yl]methyl]cyclopropyl]methoxy]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 178086156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).