4-tert-butyl-N-[2-methyl-3-[5-[4-(morpholine-4-carbonyl)anilino]-6-oxo-1H-pyrazin-3-yl]phenyl]benzamide

C33H35N5O4 — CID 58728932

IUPAC4-tert-butyl-N-[2-methyl-3-[5-[4-(morpholine-4-carbonyl)anilino]-6-oxo-1H-pyrazin-3-yl]phenyl]benzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1c[nH]c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
InChIInChI=1S/C33H35N5O4/c1-21-26(6-5-7-27(21)37-30(39)22-8-12-24(13-9-22)33(2,3)4)28-20-34-31(40)29(36-28)35-25-14-10-23(11-15-25)32(41)38-16-18-42-19-17-38/h5-15,20H,16-19H2,1-4H3,(H,34,40)(H,35,36)(H,37,39)
InChIKeyVOXYABSFWCBZKH-UHFFFAOYSA-N
MW565.67 g/mol
LogP5.51
Rot. Bonds6

About 4-tert-butyl-N-[2-methyl-3-[5-[4-(morpholine-4-carbonyl)anilino]-6-oxo-1H-pyrazin-3-yl]phenyl]benzamide

4-tert-butyl-N-[2-methyl-3-[5-[4-(morpholine-4-carbonyl)anilino]-6-oxo-1H-pyrazin-3-yl]phenyl]benzamide (PubChem CID 58728932) has the molecular formula C33H35N5O4 and a molecular weight of 565.67 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-methyl-3-[5-[4-(morpholine-4-carbonyl)anilino]-6-oxo-1H-pyrazin-3-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-methyl-3-[5-[4-(morpholine-4-carbonyl)anilino]-6-oxo-1H-pyrazin-3-yl]phenyl]benzamide
PubChem CID58728932
Molecular FormulaC33H35N5O4
Molecular Weight565.67 g/mol
Exact Mass565.27
IUPAC Name4-tert-butyl-N-[2-methyl-3-[5-[4-(morpholine-4-carbonyl)anilino]-6-oxo-1H-pyrazin-3-yl]phenyl]benzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1c[nH]c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
InChIInChI=1S/C33H35N5O4/c1-21-26(6-5-7-27(21)37-30(39)22-8-12-24(13-9-22)33(2,3)4)28-20-34-31(40)29(36-28)35-25-14-10-23(11-15-25)32(41)38-16-18-42-19-17-38/h5-15,20H,16-19H2,1-4H3,(H,34,40)(H,35,36)(H,37,39)
InChIKeyVOXYABSFWCBZKH-UHFFFAOYSA-N
XLogP5.51
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.67
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-methyl-3-[5-[4-(morpholine-4-carbonyl)anilino]-6-oxo-1H-pyrazin-3-yl]phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-methyl-3-[5-[4-(morpholine-4-carbonyl)anilino]-6-oxo-1H-pyrazin-3-yl]phenyl]benzamide (CID 58728932) is 4-tert-butyl-N-[2-methyl-3-[5-[4-(morpholine-4-carbonyl)anilino]-6-oxo-1H-pyrazin-3-yl]phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-methyl-3-[5-[4-(morpholine-4-carbonyl)anilino]-6-oxo-1H-pyrazin-3-yl]phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-methyl-3-[5-[4-(morpholine-4-carbonyl)anilino]-6-oxo-1H-pyrazin-3-yl]phenyl]benzamide is Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1c[nH]c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1.
What is the InChIKey of 4-tert-butyl-N-[2-methyl-3-[5-[4-(morpholine-4-carbonyl)anilino]-6-oxo-1H-pyrazin-3-yl]phenyl]benzamide?
The InChIKey is VOXYABSFWCBZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O4/c1-21-26(6-5-7-27(21)37-30(39)22-8-12-24(13-9-22)33(2,3)4)28-20-34-31(40)29(36-28)35-25-14-10-23(11-15-25)32(41)38-16-18-42-19-17-38/h5-15,20H,16-19H2,1-4H3,(H,34,40)(H,35,36)(H,37,39).
What are the key properties of 4-tert-butyl-N-[2-methyl-3-[5-[4-(morpholine-4-carbonyl)anilino]-6-oxo-1H-pyrazin-3-yl]phenyl]benzamide?
4-tert-butyl-N-[2-methyl-3-[5-[4-(morpholine-4-carbonyl)anilino]-6-oxo-1H-pyrazin-3-yl]phenyl]benzamide has a molecular weight of 565.67 g/mol, XLogP of 5.51, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-methyl-3-[5-[4-(morpholine-4-carbonyl)anilino]-6-oxo-1H-pyrazin-3-yl]phenyl]benzamide is sourced from PubChem (CID 58728932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).