2-amino-4-[3-[3-methyl-2-[4-[4-(3H-pyrazol-5-yloxy)butyl]-1,4-diazepan-1-yl]-4H-pyrimidin-6-yl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C28H36N10O2S — CID 168909857

About 2-amino-4-[3-[3-methyl-2-[4-[4-(3H-pyrazol-5-yloxy)butyl]-1,4-diazepan-1-yl]-4H-pyrimidin-6-yl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

2-amino-4-[3-[3-methyl-2-[4-[4-(3H-pyrazol-5-yloxy)butyl]-1,4-diazepan-1-yl]-4H-pyrimidin-6-yl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 168909857) has the molecular formula C28H36N10O2S and a molecular weight of 576.73 g/mol. Its IUPAC name is 2-amino-4-[3-[3-methyl-2-[4-[4-(3H-pyrazol-5-yloxy)butyl]-1,4-diazepan-1-yl]-4H-pyrimidin-6-yl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[3-[3-methyl-2-[4-[4-(3H-pyrazol-5-yloxy)butyl]-1,4-diazepan-1-yl]-4H-pyrimidin-6-yl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• PubChem CID: 168909857
• Molecular Formula: C28H36N10O2S
• Molecular Weight: 576.73 g/mol
• Exact Mass: 576.27
• IUPAC Name: 2-amino-4-[3-[3-methyl-2-[4-[4-(3H-pyrazol-5-yloxy)butyl]-1,4-diazepan-1-yl]-4H-pyrimidin-6-yl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• SMILES: CN1CC=C(c2noc(C3CCCc4sc(N)c(C#N)c43)n2)N=C1N1CCCN(CCCCOC2=CCN=N2)CC1
• InChI: InChI=1S/C28H36N10O2S/c1-36-14-9-21(26-33-27(40-35-26)19-6-4-7-22-24(19)20(18-29)25(30)41-22)32-28(36)38-13-5-12-37(15-16-38)11-2-3-17-39-23-8-10-31-34-23/h8-9,19H,2-7,10-17,30H2,1H3
• InChIKey: ZERGSWFOVGYFOR-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 144.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.73
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-[3-methyl-2-[4-[4-(3H-pyrazol-5-yloxy)butyl]-1,4-diazepan-1-yl]-4H-pyrimidin-6-yl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[3-[3-methyl-2-[4-[4-(3H-pyrazol-5-yloxy)butyl]-1,4-diazepan-1-yl]-4H-pyrimidin-6-yl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 168909857) is 2-amino-4-[3-[3-methyl-2-[4-[4-(3H-pyrazol-5-yloxy)butyl]-1,4-diazepan-1-yl]-4H-pyrimidin-6-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-[3-methyl-2-[4-[4-(3H-pyrazol-5-yloxy)butyl]-1,4-diazepan-1-yl]-4H-pyrimidin-6-yl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[3-[3-methyl-2-[4-[4-(3H-pyrazol-5-yloxy)butyl]-1,4-diazepan-1-yl]-4H-pyrimidin-6-yl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is CN1CC=C(c2noc(C3CCCc4sc(N)c(C#N)c43)n2)N=C1N1CCCN(CCCCOC2=CCN=N2)CC1.

What is the InChIKey of 2-amino-4-[3-[3-methyl-2-[4-[4-(3H-pyrazol-5-yloxy)butyl]-1,4-diazepan-1-yl]-4H-pyrimidin-6-yl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The InChIKey is ZERGSWFOVGYFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N10O2S/c1-36-14-9-21(26-33-27(40-35-26)19-6-4-7-22-24(19)20(18-29)25(30)41-22)32-28(36)38-13-5-12-37(15-16-38)11-2-3-17-39-23-8-10-31-34-23/h8-9,19H,2-7,10-17,30H2,1H3.

What are the key properties of 2-amino-4-[3-[3-methyl-2-[4-[4-(3H-pyrazol-5-yloxy)butyl]-1,4-diazepan-1-yl]-4H-pyrimidin-6-yl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

2-amino-4-[3-[3-methyl-2-[4-[4-(3H-pyrazol-5-yloxy)butyl]-1,4-diazepan-1-yl]-4H-pyrimidin-6-yl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 576.73 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[3-[3-methyl-2-[4-[4-(3H-pyrazol-5-yloxy)butyl]-1,4-diazepan-1-yl]-4H-pyrimidin-6-yl]-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 168909857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).