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

C34H36FN5O4 — CID 66894993

IUPAC4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-N-methylbenzamide
SMILESCN(C(=O)c1ccc(C(C)(C)C)cc1)c1cccc(-c2cn(C)c(=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)c1F
InChIInChI=1S/C34H36FN5O4/c1-34(2,3)24-13-9-22(10-14-24)31(41)39(5)28-8-6-7-26(29(28)35)27-21-38(4)33(43)30(37-27)36-25-15-11-23(12-16-25)32(42)40-17-19-44-20-18-40/h6-16,21H,17-20H2,1-5H3,(H,36,37)
InChIKeyPWRXCBVYFUDESA-UHFFFAOYSA-N
MW597.69 g/mol
LogP5.38
Rot. Bonds6

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

4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-N-methylbenzamide (PubChem CID 66894993) has the molecular formula C34H36FN5O4 and a molecular weight of 597.69 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-N-methylbenzamide
PubChem CID66894993
Molecular FormulaC34H36FN5O4
Molecular Weight597.69 g/mol
Exact Mass597.28
IUPAC Name4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-N-methylbenzamide
SMILESCN(C(=O)c1ccc(C(C)(C)C)cc1)c1cccc(-c2cn(C)c(=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)c1F
InChIInChI=1S/C34H36FN5O4/c1-34(2,3)24-13-9-22(10-14-24)31(41)39(5)28-8-6-7-26(29(28)35)27-21-38(4)33(43)30(37-27)36-25-15-11-23(12-16-25)32(42)40-17-19-44-20-18-40/h6-16,21H,17-20H2,1-5H3,(H,36,37)
InChIKeyPWRXCBVYFUDESA-UHFFFAOYSA-N
XLogP5.38
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.69
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-N-methylbenzamide?
The IUPAC name of 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-N-methylbenzamide (CID 66894993) is 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-N-methylbenzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-N-methylbenzamide?
The canonical SMILES for 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-N-methylbenzamide is CN(C(=O)c1ccc(C(C)(C)C)cc1)c1cccc(-c2cn(C)c(=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)c1F.
What is the InChIKey of 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-N-methylbenzamide?
The InChIKey is PWRXCBVYFUDESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN5O4/c1-34(2,3)24-13-9-22(10-14-24)31(41)39(5)28-8-6-7-26(29(28)35)27-21-38(4)33(43)30(37-27)36-25-15-11-23(12-16-25)32(42)40-17-19-44-20-18-40/h6-16,21H,17-20H2,1-5H3,(H,36,37).
What are the key properties of 4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-N-methylbenzamide?
4-tert-butyl-N-[2-fluoro-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-N-methylbenzamide has a molecular weight of 597.69 g/mol, XLogP of 5.38, 6 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-fluoro-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]-N-methylbenzamide is sourced from PubChem (CID 66894993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).