4-[8-[4-(dimethylamino)piperidin-1-yl]-5-[2-[(1R)-1-hydroxyethyl]-1-methylbenzimidazol-5-yl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile

C30H32N8O — CID 118645948

About 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-[2-[(1R)-1-hydroxyethyl]-1-methylbenzimidazol-5-yl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile

4-[8-[4-(dimethylamino)piperidin-1-yl]-5-[2-[(1R)-1-hydroxyethyl]-1-methylbenzimidazol-5-yl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile (PubChem CID 118645948) has the molecular formula C30H32N8O and a molecular weight of 520.64 g/mol. Its IUPAC name is 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-[2-[(1R)-1-hydroxyethyl]-1-methylbenzimidazol-5-yl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-[2-[(1R)-1-hydroxyethyl]-1-methylbenzimidazol-5-yl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile
• PubChem CID: 118645948
• Molecular Formula: C30H32N8O
• Molecular Weight: 520.64 g/mol
• Exact Mass: 520.27
• IUPAC Name: 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-[2-[(1R)-1-hydroxyethyl]-1-methylbenzimidazol-5-yl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile
• SMILES: C[C@@H](O)c1nc2cc(-c3c(-c4ccc(C#N)cc4)nc(N4CCC(N(C)C)CC4)c4nccn34)ccc2n1C
• InChI: InChI=1S/C30H32N8O/c1-19(39)28-33-24-17-22(9-10-25(24)36(28)4)27-26(21-7-5-20(18-31)6-8-21)34-30(29-32-13-16-38(27)29)37-14-11-23(12-15-37)35(2)3/h5-10,13,16-17,19,23,39H,11-12,14-15H2,1-4H3/t19-/m1/s1
• InChIKey: KRWOTWMKTRQJFK-LJQANCHMSA-N
• XLogP: 4.41
• TPSA: 98.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.64
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-[2-[(1R)-1-hydroxyethyl]-1-methylbenzimidazol-5-yl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile?

The IUPAC name of 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-[2-[(1R)-1-hydroxyethyl]-1-methylbenzimidazol-5-yl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile (CID 118645948) is 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-[2-[(1R)-1-hydroxyethyl]-1-methylbenzimidazol-5-yl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile.

What is the SMILES notation for 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-[2-[(1R)-1-hydroxyethyl]-1-methylbenzimidazol-5-yl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile?

The canonical SMILES for 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-[2-[(1R)-1-hydroxyethyl]-1-methylbenzimidazol-5-yl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile is C[C@@H](O)c1nc2cc(-c3c(-c4ccc(C#N)cc4)nc(N4CCC(N(C)C)CC4)c4nccn34)ccc2n1C.

What is the InChIKey of 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-[2-[(1R)-1-hydroxyethyl]-1-methylbenzimidazol-5-yl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile?

The InChIKey is KRWOTWMKTRQJFK-LJQANCHMSA-N. The full InChI is InChI=1S/C30H32N8O/c1-19(39)28-33-24-17-22(9-10-25(24)36(28)4)27-26(21-7-5-20(18-31)6-8-21)34-30(29-32-13-16-38(27)29)37-14-11-23(12-15-37)35(2)3/h5-10,13,16-17,19,23,39H,11-12,14-15H2,1-4H3/t19-/m1/s1.

What are the key properties of 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-[2-[(1R)-1-hydroxyethyl]-1-methylbenzimidazol-5-yl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile?

4-[8-[4-(dimethylamino)piperidin-1-yl]-5-[2-[(1R)-1-hydroxyethyl]-1-methylbenzimidazol-5-yl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile has a molecular weight of 520.64 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[4-(dimethylamino)piperidin-1-yl]-5-[2-[(1R)-1-hydroxyethyl]-1-methylbenzimidazol-5-yl]imidazo[1,2-a]pyrazin-6-yl]benzonitrile is sourced from PubChem (CID 118645948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).