2-amino-4-[3-[4-[1-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]-6-[(6S)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

C30H38FN9O4S — CID 176714610

About 2-amino-4-[3-[4-[1-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]-6-[(6S)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

2-amino-4-[3-[4-[1-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]-6-[(6S)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (PubChem CID 176714610) has the molecular formula C30H38FN9O4S and a molecular weight of 639.76 g/mol. Its IUPAC name is 2-amino-4-[3-[4-[1-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]-6-[(6S)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[3-[4-[1-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]-6-[(6S)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
• PubChem CID: 176714610
• Molecular Formula: C30H38FN9O4S
• Molecular Weight: 639.76 g/mol
• Exact Mass: 639.28
• IUPAC Name: 2-amino-4-[3-[4-[1-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]-6-[(6S)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
• SMILES: CC(Oc1nc(-c2noc(C3(C)CCCc4sc(N)c(C#N)c43)n2)nc(N2CCOC[C@@](C)(O)C2)n1)C12CCCN1CC(F)C2
• InChI: InChI=1S/C30H38FN9O4S/c1-17(30-8-5-9-40(30)14-18(31)12-30)43-27-36-23(35-26(37-27)39-10-11-42-16-28(2,41)15-39)24-34-25(44-38-24)29(3)7-4-6-20-21(29)19(13-32)22(33)45-20/h17-18,41H,4-12,14-16,33H2,1-3H3/t17?,18?,28-,29?,30?/m0/s1
• InChIKey: OMNIQIFQCXIURJ-MHIVEHDWSA-N
• XLogP: 3.01
• TPSA: 172.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.76
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-[4-[1-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]-6-[(6S)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[3-[4-[1-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]-6-[(6S)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (CID 176714610) is 2-amino-4-[3-[4-[1-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]-6-[(6S)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[3-[4-[1-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]-6-[(6S)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[3-[4-[1-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]-6-[(6S)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is CC(Oc1nc(-c2noc(C3(C)CCCc4sc(N)c(C#N)c43)n2)nc(N2CCOC[C@@](C)(O)C2)n1)C12CCCN1CC(F)C2.

What is the InChIKey of 2-amino-4-[3-[4-[1-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]-6-[(6S)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?

The InChIKey is OMNIQIFQCXIURJ-MHIVEHDWSA-N. The full InChI is InChI=1S/C30H38FN9O4S/c1-17(30-8-5-9-40(30)14-18(31)12-30)43-27-36-23(35-26(37-27)39-10-11-42-16-28(2,41)15-39)24-34-25(44-38-24)29(3)7-4-6-20-21(29)19(13-32)22(33)45-20/h17-18,41H,4-12,14-16,33H2,1-3H3/t17?,18?,28-,29?,30?/m0/s1.

What are the key properties of 2-amino-4-[3-[4-[1-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]-6-[(6S)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?

2-amino-4-[3-[4-[1-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]-6-[(6S)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile has a molecular weight of 639.76 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[3-[4-[1-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]-6-[(6S)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 176714610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).