4-[[3-[8-(4-tert-butylanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]carbamoyl]benzoic acid

C30H27N5O3 — CID 90656833

About 4-[[3-[8-(4-tert-butylanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]carbamoyl]benzoic acid

4-[[3-[8-(4-tert-butylanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]carbamoyl]benzoic acid (PubChem CID 90656833) has the molecular formula C30H27N5O3 and a molecular weight of 505.58 g/mol. Its IUPAC name is 4-[[3-[8-(4-tert-butylanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[3-[8-(4-tert-butylanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]carbamoyl]benzoic acid
• PubChem CID: 90656833
• Molecular Formula: C30H27N5O3
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.21
• IUPAC Name: 4-[[3-[8-(4-tert-butylanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]carbamoyl]benzoic acid
• SMILES: CC(C)(C)c1ccc(Nc2nc(-c3cccc(NC(=O)c4ccc(C(=O)O)cc4)c3)cn3ccnc23)cc1
• InChI: InChI=1S/C30H27N5O3/c1-30(2,3)22-11-13-23(14-12-22)32-26-27-31-15-16-35(27)18-25(34-26)21-5-4-6-24(17-21)33-28(36)19-7-9-20(10-8-19)29(37)38/h4-18H,1-3H3,(H,32,34)(H,33,36)(H,37,38)
• InChIKey: RDRDZGMJQOJPCL-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 108.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[8-(4-tert-butylanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]carbamoyl]benzoic acid?

The IUPAC name of 4-[[3-[8-(4-tert-butylanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]carbamoyl]benzoic acid (CID 90656833) is 4-[[3-[8-(4-tert-butylanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]carbamoyl]benzoic acid.

What is the SMILES notation for 4-[[3-[8-(4-tert-butylanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]carbamoyl]benzoic acid?

The canonical SMILES for 4-[[3-[8-(4-tert-butylanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]carbamoyl]benzoic acid is CC(C)(C)c1ccc(Nc2nc(-c3cccc(NC(=O)c4ccc(C(=O)O)cc4)c3)cn3ccnc23)cc1.

What is the InChIKey of 4-[[3-[8-(4-tert-butylanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]carbamoyl]benzoic acid?

The InChIKey is RDRDZGMJQOJPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O3/c1-30(2,3)22-11-13-23(14-12-22)32-26-27-31-15-16-35(27)18-25(34-26)21-5-4-6-24(17-21)33-28(36)19-7-9-20(10-8-19)29(37)38/h4-18H,1-3H3,(H,32,34)(H,33,36)(H,37,38).

What are the key properties of 4-[[3-[8-(4-tert-butylanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]carbamoyl]benzoic acid?

4-[[3-[8-(4-tert-butylanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]carbamoyl]benzoic acid has a molecular weight of 505.58 g/mol, XLogP of 6.39, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[8-(4-tert-butylanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 90656833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).