6-(2-cyclopropylpyrimidin-5-yl)-2-methyl-5-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile

C32H24N8O2 — CID 161049251

About 6-(2-cyclopropylpyrimidin-5-yl)-2-methyl-5-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile

6-(2-cyclopropylpyrimidin-5-yl)-2-methyl-5-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile (PubChem CID 161049251) has the molecular formula C32H24N8O2 and a molecular weight of 552.60 g/mol. Its IUPAC name is 6-(2-cyclopropylpyrimidin-5-yl)-2-methyl-5-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(2-cyclopropylpyrimidin-5-yl)-2-methyl-5-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile
• PubChem CID: 161049251
• Molecular Formula: C32H24N8O2
• Molecular Weight: 552.60 g/mol
• Exact Mass: 552.20
• IUPAC Name: 6-(2-cyclopropylpyrimidin-5-yl)-2-methyl-5-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile
• SMILES: Cc1nc(-c2cnc(C3CC3)nc2)c(-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4CC3=O)o2)cc1C#N
• InChI: InChI=1S/C32H24N8O2/c1-18-22(15-33)13-25(28(36-18)23-16-34-29(35-17-23)20-11-12-20)31-39-40-32(42-31)38-30-26(41)14-21-9-5-6-10-24(21)27(37-30)19-7-3-2-4-8-19/h2-10,13,16-17,20,30H,11-12,14H2,1H3,(H,38,40)/t30-/m1/s1
• InChIKey: UBXJGJXGKMMEOQ-SSEXGKCCSA-N
• XLogP: 5.05
• TPSA: 142.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.60
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-(2-cyclopropylpyrimidin-5-yl)-2-methyl-5-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-(2-cyclopropylpyrimidin-5-yl)-2-methyl-5-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile (CID 161049251) is 6-(2-cyclopropylpyrimidin-5-yl)-2-methyl-5-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-(2-cyclopropylpyrimidin-5-yl)-2-methyl-5-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-(2-cyclopropylpyrimidin-5-yl)-2-methyl-5-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile is Cc1nc(-c2cnc(C3CC3)nc2)c(-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4CC3=O)o2)cc1C#N.

What is the InChIKey of 6-(2-cyclopropylpyrimidin-5-yl)-2-methyl-5-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile?

The InChIKey is UBXJGJXGKMMEOQ-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H24N8O2/c1-18-22(15-33)13-25(28(36-18)23-16-34-29(35-17-23)20-11-12-20)31-39-40-32(42-31)38-30-26(41)14-21-9-5-6-10-24(21)27(37-30)19-7-3-2-4-8-19/h2-10,13,16-17,20,30H,11-12,14H2,1H3,(H,38,40)/t30-/m1/s1.

What are the key properties of 6-(2-cyclopropylpyrimidin-5-yl)-2-methyl-5-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile?

6-(2-cyclopropylpyrimidin-5-yl)-2-methyl-5-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile has a molecular weight of 552.60 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-cyclopropylpyrimidin-5-yl)-2-methyl-5-[5-[[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]amino]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 161049251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).