N-[2-ethyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-4-(1-methylcyclobutyl)benzamide

C36H39N5O4 — CID 142760128

About N-[2-ethyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-4-(1-methylcyclobutyl)benzamide

N-[2-ethyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-4-(1-methylcyclobutyl)benzamide (PubChem CID 142760128) has the molecular formula C36H39N5O4 and a molecular weight of 605.74 g/mol. Its IUPAC name is N-[2-ethyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-4-(1-methylcyclobutyl)benzamide.

Molecular Properties

• Compound Name: N-[2-ethyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-4-(1-methylcyclobutyl)benzamide
• PubChem CID: 142760128
• Molecular Formula: C36H39N5O4
• Molecular Weight: 605.74 g/mol
• Exact Mass: 605.30
• IUPAC Name: N-[2-ethyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-4-(1-methylcyclobutyl)benzamide
• SMILES: CCc1c(NC(=O)c2ccc(C3(C)CCC3)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
• InChI: InChI=1S/C36H39N5O4/c1-4-28-29(7-5-8-30(28)39-33(42)24-9-13-26(14-10-24)36(2)17-6-18-36)31-23-40(3)35(44)32(38-31)37-27-15-11-25(12-16-27)34(43)41-19-21-45-22-20-41/h5,7-16,23H,4,6,17-22H2,1-3H3,(H,37,38)(H,39,42)
• InChIKey: HKSUYFMQHLNMLL-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.74
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-ethyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-4-(1-methylcyclobutyl)benzamide?

The IUPAC name of N-[2-ethyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-4-(1-methylcyclobutyl)benzamide (CID 142760128) is N-[2-ethyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-4-(1-methylcyclobutyl)benzamide.

What is the SMILES notation for N-[2-ethyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-4-(1-methylcyclobutyl)benzamide?

The canonical SMILES for N-[2-ethyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-4-(1-methylcyclobutyl)benzamide is CCc1c(NC(=O)c2ccc(C3(C)CCC3)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1.

What is the InChIKey of N-[2-ethyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-4-(1-methylcyclobutyl)benzamide?

The InChIKey is HKSUYFMQHLNMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N5O4/c1-4-28-29(7-5-8-30(28)39-33(42)24-9-13-26(14-10-24)36(2)17-6-18-36)31-23-40(3)35(44)32(38-31)37-27-15-11-25(12-16-27)34(43)41-19-21-45-22-20-41/h5,7-16,23H,4,6,17-22H2,1-3H3,(H,37,38)(H,39,42).

What are the key properties of N-[2-ethyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-4-(1-methylcyclobutyl)benzamide?

N-[2-ethyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-4-(1-methylcyclobutyl)benzamide has a molecular weight of 605.74 g/mol, XLogP of 5.92, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-ethyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-4-(1-methylcyclobutyl)benzamide is sourced from PubChem (CID 142760128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).