4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholin-2-ylmethoxy)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide

C34H39N5O4 — CID 58729040

IUPAC4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholin-2-ylmethoxy)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(OCC3CNCCO3)cc2)n1
InChIInChI=1S/C34H39N5O4/c1-22-28(7-6-8-29(22)38-32(40)23-9-11-24(12-10-23)34(2,3)4)30-20-39(5)33(41)31(37-30)36-25-13-15-26(16-14-25)43-21-27-19-35-17-18-42-27/h6-16,20,27,35H,17-19,21H2,1-5H3,(H,36,37)(H,38,40)
InChIKeyMMAQRGPWLGKKST-UHFFFAOYSA-N
MW581.72 g/mol
LogP5.42
Rot. Bonds8

About 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholin-2-ylmethoxy)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide

4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholin-2-ylmethoxy)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide (PubChem CID 58729040) has the molecular formula C34H39N5O4 and a molecular weight of 581.72 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholin-2-ylmethoxy)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholin-2-ylmethoxy)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
PubChem CID58729040
Molecular FormulaC34H39N5O4
Molecular Weight581.72 g/mol
Exact Mass581.30
IUPAC Name4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholin-2-ylmethoxy)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(OCC3CNCCO3)cc2)n1
InChIInChI=1S/C34H39N5O4/c1-22-28(7-6-8-29(22)38-32(40)23-9-11-24(12-10-23)34(2,3)4)30-20-39(5)33(41)31(37-30)36-25-13-15-26(16-14-25)43-21-27-19-35-17-18-42-27/h6-16,20,27,35H,17-19,21H2,1-5H3,(H,36,37)(H,38,40)
InChIKeyMMAQRGPWLGKKST-UHFFFAOYSA-N
XLogP5.42
TPSA106.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.72
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholin-2-ylmethoxy)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholin-2-ylmethoxy)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide (CID 58729040) is 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholin-2-ylmethoxy)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholin-2-ylmethoxy)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholin-2-ylmethoxy)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide is Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(OCC3CNCCO3)cc2)n1.
What is the InChIKey of 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholin-2-ylmethoxy)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide?
The InChIKey is MMAQRGPWLGKKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O4/c1-22-28(7-6-8-29(22)38-32(40)23-9-11-24(12-10-23)34(2,3)4)30-20-39(5)33(41)31(37-30)36-25-13-15-26(16-14-25)43-21-27-19-35-17-18-42-27/h6-16,20,27,35H,17-19,21H2,1-5H3,(H,36,37)(H,38,40).
What are the key properties of 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholin-2-ylmethoxy)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide?
4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholin-2-ylmethoxy)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide has a molecular weight of 581.72 g/mol, XLogP of 5.42, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholin-2-ylmethoxy)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide is sourced from PubChem (CID 58729040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).