5-bromo-6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methylpyridine-3-carbonitrile;1-methoxy-3,3-dimethylbutane

C26H41BrN4O3 — CID 157310948

About 5-bromo-6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methylpyridine-3-carbonitrile;1-methoxy-3,3-dimethylbutane

5-bromo-6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methylpyridine-3-carbonitrile;1-methoxy-3,3-dimethylbutane (PubChem CID 157310948) has the molecular formula C26H41BrN4O3 and a molecular weight of 537.54 g/mol. Its IUPAC name is 5-bromo-6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methylpyridine-3-carbonitrile;1-methoxy-3,3-dimethylbutane.

Molecular Properties

• Compound Name: 5-bromo-6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methylpyridine-3-carbonitrile;1-methoxy-3,3-dimethylbutane
• PubChem CID: 157310948
• Molecular Formula: C26H41BrN4O3
• Molecular Weight: 537.54 g/mol
• Exact Mass: 536.24
• IUPAC Name: 5-bromo-6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methylpyridine-3-carbonitrile;1-methoxy-3,3-dimethylbutane
• SMILES: COCCC(=O)N1CCN(c2nc(C3CC3)c(Br)c(C)c2C#N)C[C@H]1C.COCCC(C)(C)C
• InChI: InChI=1S/C19H25BrN4O2.C7H16O/c1-12-11-23(7-8-24(12)16(25)6-9-26-3)19-15(10-21)13(2)17(20)18(22-19)14-4-5-14;1-7(2,3)5-6-8-4/h12,14H,4-9,11H2,1-3H3;5-6H2,1-4H3/t12-;/m1./s1
• InChIKey: BDAMPXQSIZSXSN-UTONKHPSSA-N
• XLogP: 5.04
• TPSA: 78.69 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.54
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methylpyridine-3-carbonitrile;1-methoxy-3,3-dimethylbutane?

The IUPAC name of 5-bromo-6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methylpyridine-3-carbonitrile;1-methoxy-3,3-dimethylbutane (CID 157310948) is 5-bromo-6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methylpyridine-3-carbonitrile;1-methoxy-3,3-dimethylbutane.

What is the SMILES notation for 5-bromo-6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methylpyridine-3-carbonitrile;1-methoxy-3,3-dimethylbutane?

The canonical SMILES for 5-bromo-6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methylpyridine-3-carbonitrile;1-methoxy-3,3-dimethylbutane is COCCC(=O)N1CCN(c2nc(C3CC3)c(Br)c(C)c2C#N)C[C@H]1C.COCCC(C)(C)C.

What is the InChIKey of 5-bromo-6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methylpyridine-3-carbonitrile;1-methoxy-3,3-dimethylbutane?

The InChIKey is BDAMPXQSIZSXSN-UTONKHPSSA-N. The full InChI is InChI=1S/C19H25BrN4O2.C7H16O/c1-12-11-23(7-8-24(12)16(25)6-9-26-3)19-15(10-21)13(2)17(20)18(22-19)14-4-5-14;1-7(2,3)5-6-8-4/h12,14H,4-9,11H2,1-3H3;5-6H2,1-4H3/t12-;/m1./s1.

What are the key properties of 5-bromo-6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methylpyridine-3-carbonitrile;1-methoxy-3,3-dimethylbutane?

5-bromo-6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methylpyridine-3-carbonitrile;1-methoxy-3,3-dimethylbutane has a molecular weight of 537.54 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]-4-methylpyridine-3-carbonitrile;1-methoxy-3,3-dimethylbutane is sourced from PubChem (CID 157310948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).