3-cyclopropyl-4-[6-[4-(dimethylamino)phenyl]-8-(oxolan-2-ylmethylamino)imidazo[1,2-a]pyrazin-3-yl]-2-fluorobenzamide

C29H31FN6O2 — CID 67976609

About 3-cyclopropyl-4-[6-[4-(dimethylamino)phenyl]-8-(oxolan-2-ylmethylamino)imidazo[1,2-a]pyrazin-3-yl]-2-fluorobenzamide

3-cyclopropyl-4-[6-[4-(dimethylamino)phenyl]-8-(oxolan-2-ylmethylamino)imidazo[1,2-a]pyrazin-3-yl]-2-fluorobenzamide (PubChem CID 67976609) has the molecular formula C29H31FN6O2 and a molecular weight of 514.61 g/mol. Its IUPAC name is 3-cyclopropyl-4-[6-[4-(dimethylamino)phenyl]-8-(oxolan-2-ylmethylamino)imidazo[1,2-a]pyrazin-3-yl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 3-cyclopropyl-4-[6-[4-(dimethylamino)phenyl]-8-(oxolan-2-ylmethylamino)imidazo[1,2-a]pyrazin-3-yl]-2-fluorobenzamide
• PubChem CID: 67976609
• Molecular Formula: C29H31FN6O2
• Molecular Weight: 514.61 g/mol
• Exact Mass: 514.25
• IUPAC Name: 3-cyclopropyl-4-[6-[4-(dimethylamino)phenyl]-8-(oxolan-2-ylmethylamino)imidazo[1,2-a]pyrazin-3-yl]-2-fluorobenzamide
• SMILES: CN(C)c1ccc(-c2cn3c(-c4ccc(C(N)=O)c(F)c4C4CC4)cnc3c(NCC3CCCO3)n2)cc1
• InChI: InChI=1S/C29H31FN6O2/c1-35(2)19-9-7-17(8-10-19)23-16-36-24(15-33-29(36)28(34-23)32-14-20-4-3-13-38-20)21-11-12-22(27(31)37)26(30)25(21)18-5-6-18/h7-12,15-16,18,20H,3-6,13-14H2,1-2H3,(H2,31,37)(H,32,34)
• InChIKey: FYLLIHASANORFU-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 97.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.61
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-4-[6-[4-(dimethylamino)phenyl]-8-(oxolan-2-ylmethylamino)imidazo[1,2-a]pyrazin-3-yl]-2-fluorobenzamide?

The IUPAC name of 3-cyclopropyl-4-[6-[4-(dimethylamino)phenyl]-8-(oxolan-2-ylmethylamino)imidazo[1,2-a]pyrazin-3-yl]-2-fluorobenzamide (CID 67976609) is 3-cyclopropyl-4-[6-[4-(dimethylamino)phenyl]-8-(oxolan-2-ylmethylamino)imidazo[1,2-a]pyrazin-3-yl]-2-fluorobenzamide.

What is the SMILES notation for 3-cyclopropyl-4-[6-[4-(dimethylamino)phenyl]-8-(oxolan-2-ylmethylamino)imidazo[1,2-a]pyrazin-3-yl]-2-fluorobenzamide?

The canonical SMILES for 3-cyclopropyl-4-[6-[4-(dimethylamino)phenyl]-8-(oxolan-2-ylmethylamino)imidazo[1,2-a]pyrazin-3-yl]-2-fluorobenzamide is CN(C)c1ccc(-c2cn3c(-c4ccc(C(N)=O)c(F)c4C4CC4)cnc3c(NCC3CCCO3)n2)cc1.

What is the InChIKey of 3-cyclopropyl-4-[6-[4-(dimethylamino)phenyl]-8-(oxolan-2-ylmethylamino)imidazo[1,2-a]pyrazin-3-yl]-2-fluorobenzamide?

The InChIKey is FYLLIHASANORFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O2/c1-35(2)19-9-7-17(8-10-19)23-16-36-24(15-33-29(36)28(34-23)32-14-20-4-3-13-38-20)21-11-12-22(27(31)37)26(30)25(21)18-5-6-18/h7-12,15-16,18,20H,3-6,13-14H2,1-2H3,(H2,31,37)(H,32,34).

What are the key properties of 3-cyclopropyl-4-[6-[4-(dimethylamino)phenyl]-8-(oxolan-2-ylmethylamino)imidazo[1,2-a]pyrazin-3-yl]-2-fluorobenzamide?

3-cyclopropyl-4-[6-[4-(dimethylamino)phenyl]-8-(oxolan-2-ylmethylamino)imidazo[1,2-a]pyrazin-3-yl]-2-fluorobenzamide has a molecular weight of 514.61 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-4-[6-[4-(dimethylamino)phenyl]-8-(oxolan-2-ylmethylamino)imidazo[1,2-a]pyrazin-3-yl]-2-fluorobenzamide is sourced from PubChem (CID 67976609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).