4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(4-propylpiperazine-1-carbonyl)anilino]pyrazin-2-yl]phenyl]benzamide;tert-butyl N-(2-methyl-2-propoxypropyl)carbamate;methanethiol

C50H73N7O6S — CID 142361790

IUPAC4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(4-propylpiperazine-1-carbonyl)anilino]pyrazin-2-yl]phenyl]benzamide;tert-butyl N-(2-methyl-2-propoxypropyl)carbamate;methanethiol
SMILESCCCN1CCN(C(=O)c2ccc(Nc3nc(-c4cccc(NC(=O)c5ccc(C(C)(C)C)cc5)c4C)cn(C)c3=O)cc2)CC1.CCCOC(C)(C)CNC(=O)OC(C)(C)C.CS
InChIInChI=1S/C37H44N6O3.C12H25NO3.CH4S/c1-7-19-42-20-22-43(23-21-42)35(45)27-13-17-29(18-14-27)38-33-36(46)41(6)24-32(39-33)30-9-8-10-31(25(30)2)40-34(44)26-11-15-28(16-12-26)37(3,4)5;1-7-8-15-12(5,6)9-13-10(14)16-11(2,3)4;1-2/h8-18,24H,7,19-23H2,1-6H3,(H,38,39)(H,40,44);7-9H2,1-6H3,(H,13,14);2H,1H3
InChIKeyMNYSUJJHGRYOJX-UHFFFAOYSA-N
MW900.24 g/mol
LogP9.48
Rot. Bonds13

About 4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(4-propylpiperazine-1-carbonyl)anilino]pyrazin-2-yl]phenyl]benzamide;tert-butyl N-(2-methyl-2-propoxypropyl)carbamate;methanethiol

4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(4-propylpiperazine-1-carbonyl)anilino]pyrazin-2-yl]phenyl]benzamide;tert-butyl N-(2-methyl-2-propoxypropyl)carbamate;methanethiol (PubChem CID 142361790) has the molecular formula C50H73N7O6S and a molecular weight of 900.24 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(4-propylpiperazine-1-carbonyl)anilino]pyrazin-2-yl]phenyl]benzamide;tert-butyl N-(2-methyl-2-propoxypropyl)carbamate;methanethiol.

Molecular Properties

Compound Name4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(4-propylpiperazine-1-carbonyl)anilino]pyrazin-2-yl]phenyl]benzamide;tert-butyl N-(2-methyl-2-propoxypropyl)carbamate;methanethiol
PubChem CID142361790
Molecular FormulaC50H73N7O6S
Molecular Weight900.24 g/mol
Exact Mass899.53
IUPAC Name4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(4-propylpiperazine-1-carbonyl)anilino]pyrazin-2-yl]phenyl]benzamide;tert-butyl N-(2-methyl-2-propoxypropyl)carbamate;methanethiol
SMILESCCCN1CCN(C(=O)c2ccc(Nc3nc(-c4cccc(NC(=O)c5ccc(C(C)(C)C)cc5)c4C)cn(C)c3=O)cc2)CC1.CCCOC(C)(C)CNC(=O)OC(C)(C)C.CS
InChIInChI=1S/C37H44N6O3.C12H25NO3.CH4S/c1-7-19-42-20-22-43(23-21-42)35(45)27-13-17-29(18-14-27)38-33-36(46)41(6)24-32(39-33)30-9-8-10-31(25(30)2)40-34(44)26-11-15-28(16-12-26)37(3,4)5;1-7-8-15-12(5,6)9-13-10(14)16-11(2,3)4;1-2/h8-18,24H,7,19-23H2,1-6H3,(H,38,39)(H,40,44);7-9H2,1-6H3,(H,13,14);2H,1H3
InChIKeyMNYSUJJHGRYOJX-UHFFFAOYSA-N
XLogP9.48
TPSA147.13 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.24
LogP ≤ 59.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[2-[2-[4-[4-[[6-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-4-methyl-3-oxopyrazin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]acetate
CID 163268624
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-[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-methoxyethylamino)methyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 58729126
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
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-(2-hydroxyethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 58729053
4-tert-butyl-N-[3-[6-[4-[2-hydroxyethyl(methyl)carbamoyl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
CID 24857324
4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-(4-sulfamoylanilino)pyrazin-2-yl]phenyl]benzamide
CID 58728997
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
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CID 11852370

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(4-propylpiperazine-1-carbonyl)anilino]pyrazin-2-yl]phenyl]benzamide;tert-butyl N-(2-methyl-2-propoxypropyl)carbamate;methanethiol?
The IUPAC name of 4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(4-propylpiperazine-1-carbonyl)anilino]pyrazin-2-yl]phenyl]benzamide;tert-butyl N-(2-methyl-2-propoxypropyl)carbamate;methanethiol (CID 142361790) is 4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(4-propylpiperazine-1-carbonyl)anilino]pyrazin-2-yl]phenyl]benzamide;tert-butyl N-(2-methyl-2-propoxypropyl)carbamate;methanethiol.
What is the SMILES notation for 4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(4-propylpiperazine-1-carbonyl)anilino]pyrazin-2-yl]phenyl]benzamide;tert-butyl N-(2-methyl-2-propoxypropyl)carbamate;methanethiol?
The canonical SMILES for 4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(4-propylpiperazine-1-carbonyl)anilino]pyrazin-2-yl]phenyl]benzamide;tert-butyl N-(2-methyl-2-propoxypropyl)carbamate;methanethiol is CCCN1CCN(C(=O)c2ccc(Nc3nc(-c4cccc(NC(=O)c5ccc(C(C)(C)C)cc5)c4C)cn(C)c3=O)cc2)CC1.CCCOC(C)(C)CNC(=O)OC(C)(C)C.CS.
What is the InChIKey of 4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(4-propylpiperazine-1-carbonyl)anilino]pyrazin-2-yl]phenyl]benzamide;tert-butyl N-(2-methyl-2-propoxypropyl)carbamate;methanethiol?
The InChIKey is MNYSUJJHGRYOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N6O3.C12H25NO3.CH4S/c1-7-19-42-20-22-43(23-21-42)35(45)27-13-17-29(18-14-27)38-33-36(46)41(6)24-32(39-33)30-9-8-10-31(25(30)2)40-34(44)26-11-15-28(16-12-26)37(3,4)5;1-7-8-15-12(5,6)9-13-10(14)16-11(2,3)4;1-2/h8-18,24H,7,19-23H2,1-6H3,(H,38,39)(H,40,44);7-9H2,1-6H3,(H,13,14);2H,1H3.
What are the key properties of 4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(4-propylpiperazine-1-carbonyl)anilino]pyrazin-2-yl]phenyl]benzamide;tert-butyl N-(2-methyl-2-propoxypropyl)carbamate;methanethiol?
4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(4-propylpiperazine-1-carbonyl)anilino]pyrazin-2-yl]phenyl]benzamide;tert-butyl N-(2-methyl-2-propoxypropyl)carbamate;methanethiol has a molecular weight of 900.24 g/mol, XLogP of 9.48, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(4-propylpiperazine-1-carbonyl)anilino]pyrazin-2-yl]phenyl]benzamide;tert-butyl N-(2-methyl-2-propoxypropyl)carbamate;methanethiol is sourced from PubChem (CID 142361790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).