4-tert-butyl-N-[3-[8-[4-[(3R)-3-methylpiperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide

C34H37N7O — CID 59754738

About 4-tert-butyl-N-[3-[8-[4-[(3R)-3-methylpiperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide

4-tert-butyl-N-[3-[8-[4-[(3R)-3-methylpiperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide (PubChem CID 59754738) has the molecular formula C34H37N7O and a molecular weight of 559.72 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[8-[4-[(3R)-3-methylpiperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[3-[8-[4-[(3R)-3-methylpiperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide
• PubChem CID: 59754738
• Molecular Formula: C34H37N7O
• Molecular Weight: 559.72 g/mol
• Exact Mass: 559.31
• IUPAC Name: 4-tert-butyl-N-[3-[8-[4-[(3R)-3-methylpiperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide
• SMILES: C[C@@H]1CN(c2ccc(Nc3nc(-c4cccc(NC(=O)c5ccc(C(C)(C)C)cc5)c4)cn4ccnc34)cc2)CCN1
• InChI: InChI=1S/C34H37N7O/c1-23-21-40(18-16-35-23)29-14-12-27(13-15-29)37-31-32-36-17-19-41(32)22-30(39-31)25-6-5-7-28(20-25)38-33(42)24-8-10-26(11-9-24)34(2,3)4/h5-15,17,19-20,22-23,35H,16,18,21H2,1-4H3,(H,37,39)(H,38,42)/t23-/m1/s1
• InChIKey: SGCOACUWSLIJQP-HSZRJFAPSA-N
• XLogP: 6.49
• TPSA: 86.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.72
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[8-[4-[(3R)-3-methylpiperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide?

The IUPAC name of 4-tert-butyl-N-[3-[8-[4-[(3R)-3-methylpiperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide (CID 59754738) is 4-tert-butyl-N-[3-[8-[4-[(3R)-3-methylpiperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-[3-[8-[4-[(3R)-3-methylpiperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[3-[8-[4-[(3R)-3-methylpiperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide is C[C@@H]1CN(c2ccc(Nc3nc(-c4cccc(NC(=O)c5ccc(C(C)(C)C)cc5)c4)cn4ccnc34)cc2)CCN1.

What is the InChIKey of 4-tert-butyl-N-[3-[8-[4-[(3R)-3-methylpiperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide?

The InChIKey is SGCOACUWSLIJQP-HSZRJFAPSA-N. The full InChI is InChI=1S/C34H37N7O/c1-23-21-40(18-16-35-23)29-14-12-27(13-15-29)37-31-32-36-17-19-41(32)22-30(39-31)25-6-5-7-28(20-25)38-33(42)24-8-10-26(11-9-24)34(2,3)4/h5-15,17,19-20,22-23,35H,16,18,21H2,1-4H3,(H,37,39)(H,38,42)/t23-/m1/s1.

What are the key properties of 4-tert-butyl-N-[3-[8-[4-[(3R)-3-methylpiperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide?

4-tert-butyl-N-[3-[8-[4-[(3R)-3-methylpiperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide has a molecular weight of 559.72 g/mol, XLogP of 6.49, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[3-[8-[4-[(3R)-3-methylpiperazin-1-yl]anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide is sourced from PubChem (CID 59754738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).