N-[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]oxolane-3-carboxamide

C34H37N5O4 — CID 66895543

IUPACN-[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]oxolane-3-carboxamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(NC(=O)C3CCOC3)cc2)n1
InChIInChI=1S/C34H37N5O4/c1-21-27(7-6-8-28(21)38-31(40)22-9-11-24(12-10-22)34(2,3)4)29-19-39(5)33(42)30(37-29)35-25-13-15-26(16-14-25)36-32(41)23-17-18-43-20-23/h6-16,19,23H,17-18,20H2,1-5H3,(H,35,37)(H,36,41)(H,38,40)
InChIKeyXHCZLCNNCRUGFA-UHFFFAOYSA-N
MW579.70 g/mol
LogP6.02
Rot. Bonds7

About N-[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]oxolane-3-carboxamide

N-[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]oxolane-3-carboxamide (PubChem CID 66895543) has the molecular formula C34H37N5O4 and a molecular weight of 579.70 g/mol. Its IUPAC name is N-[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]oxolane-3-carboxamide.

Molecular Properties

Compound NameN-[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]oxolane-3-carboxamide
PubChem CID66895543
Molecular FormulaC34H37N5O4
Molecular Weight579.70 g/mol
Exact Mass579.28
IUPAC NameN-[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]oxolane-3-carboxamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(NC(=O)C3CCOC3)cc2)n1
InChIInChI=1S/C34H37N5O4/c1-21-27(7-6-8-28(21)38-31(40)22-9-11-24(12-10-22)34(2,3)4)29-19-39(5)33(42)30(37-29)35-25-13-15-26(16-14-25)36-32(41)23-17-18-43-20-23/h6-16,19,23H,17-18,20H2,1-5H3,(H,35,37)(H,36,41)(H,38,40)
InChIKeyXHCZLCNNCRUGFA-UHFFFAOYSA-N
XLogP6.02
TPSA114.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.70
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-(4-propan-2-ylanilino)pyrazin-2-yl]phenyl]benzamide
CID 163268587
4-tert-butyl-N-[2-methyl-3-[4-methyl-6-(4-methylsulfonylanilino)-5-oxopyrazin-2-yl]phenyl]benzamide
CID 11852476
4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(1,4-oxazepane-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
CID 66895059
4-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(1,3-oxazinane-3-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
CID 126668115
N-[3-[6-[4-(4-aminopiperidin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide
CID 58729094
4-tert-butyl-N-[3-[6-[4-(2-hydroxyethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 58729053
4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-(4-sulfamoylanilino)pyrazin-2-yl]phenyl]benzamide
CID 58728997
4-(2-hydroxypropan-2-yl)-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]benzamide
CID 11851477
4-tert-butyl-N-[3-[6-[4-(4-ethylpiperazin-1-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 66895894
4-tert-butyl-N-[3-[6-[4-[2-hydroxyethyl(methyl)carbamoyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 24857324
N-[3-[6-[4-[[(2-amino-2-oxoethyl)amino]methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide
CID 58728910
4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]-2-hydroxybenzoic acid
CID 58728966

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]oxolane-3-carboxamide?
The IUPAC name of N-[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]oxolane-3-carboxamide (CID 66895543) is N-[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]oxolane-3-carboxamide.
What is the SMILES notation for N-[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]oxolane-3-carboxamide?
The canonical SMILES for N-[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]oxolane-3-carboxamide is Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(NC(=O)C3CCOC3)cc2)n1.
What is the InChIKey of N-[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]oxolane-3-carboxamide?
The InChIKey is XHCZLCNNCRUGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O4/c1-21-27(7-6-8-28(21)38-31(40)22-9-11-24(12-10-22)34(2,3)4)29-19-39(5)33(42)30(37-29)35-25-13-15-26(16-14-25)36-32(41)23-17-18-43-20-23/h6-16,19,23H,17-18,20H2,1-5H3,(H,35,37)(H,36,41)(H,38,40).
What are the key properties of N-[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]oxolane-3-carboxamide?
N-[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]oxolane-3-carboxamide has a molecular weight of 579.70 g/mol, XLogP of 6.02, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]phenyl]oxolane-3-carboxamide is sourced from PubChem (CID 66895543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).