4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-N-propan-2-ylbenzamide

C37H43N5O4 — CID 171457687

About 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-N-propan-2-ylbenzamide

4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-N-propan-2-ylbenzamide (PubChem CID 171457687) has the molecular formula C37H43N5O4 and a molecular weight of 621.78 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-N-propan-2-ylbenzamide
• PubChem CID: 171457687
• Molecular Formula: C37H43N5O4
• Molecular Weight: 621.78 g/mol
• Exact Mass: 621.33
• IUPAC Name: 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-N-propan-2-ylbenzamide
• SMILES: Cc1c(-c2cn(C)c(=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)cccc1N(C(=O)c1ccc(C(C)(C)C)cc1)C(C)C
• InChI: InChI=1S/C37H43N5O4/c1-24(2)42(35(44)27-11-15-28(16-12-27)37(4,5)6)32-10-8-9-30(25(32)3)31-23-40(7)36(45)33(39-31)38-29-17-13-26(14-18-29)34(43)41-19-21-46-22-20-41/h8-18,23-24H,19-22H2,1-7H3,(H,38,39)
• InChIKey: DJBAKMHGDFKFBP-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.78
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-N-propan-2-ylbenzamide?

The IUPAC name of 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-N-propan-2-ylbenzamide (CID 171457687) is 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-N-propan-2-ylbenzamide.

What is the SMILES notation for 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-N-propan-2-ylbenzamide?

The canonical SMILES for 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-N-propan-2-ylbenzamide is Cc1c(-c2cn(C)c(=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)cccc1N(C(=O)c1ccc(C(C)(C)C)cc1)C(C)C.

What is the InChIKey of 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-N-propan-2-ylbenzamide?

The InChIKey is DJBAKMHGDFKFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N5O4/c1-24(2)42(35(44)27-11-15-28(16-12-27)37(4,5)6)32-10-8-9-30(25(32)3)31-23-40(7)36(45)33(39-31)38-29-17-13-26(14-18-29)34(43)41-19-21-46-22-20-41/h8-18,23-24H,19-22H2,1-7H3,(H,38,39).

What are the key properties of 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-N-propan-2-ylbenzamide?

4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-N-propan-2-ylbenzamide has a molecular weight of 621.78 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 171457687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).