2-[6-[4-[[1-[1-[2-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-[[5-bromo-4-[[5-(methylsulfanylamino)quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-5-methoxyphenyl]piperidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-ethenylpentanamide

C54H68BrN15O3S — CID 176568976

IUPAC2-[6-[4-[[1-[1-[2-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-[[5-bromo-4-[[5-(methylsulfanylamino)quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-5-methoxyphenyl]piperidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-ethenylpentanamide
SMILESC=CNC(=O)C(CCC)N1Cc2cc(N3CCN(CC4CCN(C5CCN(c6cc(OC)c(Nc7ncc(Br)c(Nc8ccc9nccnc9c8NSC)n7)cc6C(=C/N)/C=N/C)CC5)CC4)CC3)ccc2C1=O
InChIInChI=1S/C54H68BrN15O3S/c1-6-8-46(52(71)58-7-2)70-34-36-27-39(9-10-40(36)53(70)72)68-25-23-66(24-26-68)33-35-13-19-67(20-14-35)38-15-21-69(22-16-38)47-29-48(73-4)45(28-41(47)37(30-56)31-57-3)63-54-61-32-42(55)51(64-54)62-44-12-11-43-49(50(44)65-74-5)60-18-17-59-43/h7,9-12,17-18,27-32,35,38,46,65H,2,6,8,13-16,19-26,33-34,56H2,1,3-5H3,(H,58,71)(H2,61,62,63,64)/b37-30+,57-31+
InChIKeyWNPSCWORKAHPSD-GCCBSQFLSA-N
MW1087.21 g/mol
LogP8.26
Rot. Bonds19

About 2-[6-[4-[[1-[1-[2-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-[[5-bromo-4-[[5-(methylsulfanylamino)quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-5-methoxyphenyl]piperidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-ethenylpentanamide

2-[6-[4-[[1-[1-[2-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-[[5-bromo-4-[[5-(methylsulfanylamino)quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-5-methoxyphenyl]piperidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-ethenylpentanamide (PubChem CID 176568976) has the molecular formula C54H68BrN15O3S and a molecular weight of 1087.21 g/mol. Its IUPAC name is 2-[6-[4-[[1-[1-[2-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-[[5-bromo-4-[[5-(methylsulfanylamino)quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-5-methoxyphenyl]piperidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-ethenylpentanamide.

Molecular Properties

Compound Name2-[6-[4-[[1-[1-[2-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-[[5-bromo-4-[[5-(methylsulfanylamino)quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-5-methoxyphenyl]piperidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-ethenylpentanamide
PubChem CID176568976
Molecular FormulaC54H68BrN15O3S
Molecular Weight1087.21 g/mol
Exact Mass1085.45
IUPAC Name2-[6-[4-[[1-[1-[2-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-[[5-bromo-4-[[5-(methylsulfanylamino)quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-5-methoxyphenyl]piperidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-ethenylpentanamide
SMILESC=CNC(=O)C(CCC)N1Cc2cc(N3CCN(CC4CCN(C5CCN(c6cc(OC)c(Nc7ncc(Br)c(Nc8ccc9nccnc9c8NSC)n7)cc6C(=C/N)/C=N/C)CC5)CC4)CC3)ccc2C1=O
InChIInChI=1S/C54H68BrN15O3S/c1-6-8-46(52(71)58-7-2)70-34-36-27-39(9-10-40(36)53(70)72)68-25-23-66(24-26-68)33-35-13-19-67(20-14-35)38-15-21-69(22-16-38)47-29-48(73-4)45(28-41(47)37(30-56)31-57-3)63-54-61-32-42(55)51(64-54)62-44-12-11-43-49(50(44)65-74-5)60-18-17-59-43/h7,9-12,17-18,27-32,35,38,46,65H,2,6,8,13-16,19-26,33-34,56H2,1,3-5H3,(H,58,71)(H2,61,62,63,64)/b37-30+,57-31+
InChIKeyWNPSCWORKAHPSD-GCCBSQFLSA-N
XLogP8.26
TPSA197.63 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001087.21
LogP ≤ 58.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[6-[4-[[1-[1-[2-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-[[5-bromo-4-[[5-(methylsulfanylamino)quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-5-methoxyphenyl]piperidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-ethenylpentanamide with MolForge

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Related Compounds

5-[4-[2-[4-[1-[4-[[5-bromo-4-[[5-(methylsulfanylamino)quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-pentan-2-yl-3H-isoindol-1-one
CID 176568979
2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[4-(4-fluoropiperidin-1-yl)piperidin-1-yl]-2-methoxyphenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
CID 174040033
2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[9-(cyclopropylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-methoxyphenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
CID 163782694
N-[6-[[5-bromo-2-[4-[4-[4-[[1-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
CID 176569001
2-N-[2-[(2E,4E)-4-[5-amino-4-methoxy-2-(1-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-5-[amino(methyl)amino]penta-2,4-dienoxy]-5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-(1-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl)phenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
CID 174040010
3-[4-[2-[4-[1-[4-[[5-bromo-4-[[5-(methylsulfanylamino)quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-2-cyclopropyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3-ethyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 176569020
3-[4-[2-[4-[1-[4-[[5-bromo-4-[[5-(methylsulfanylamino)quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-5-methoxy-2-propan-2-ylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3-ethyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 176568991
3-[6-[3-[[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]cyclobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170134236
1-[4-[4-[[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-2-hydroxy-1,3-diazinan-4-one
CID 170142580
1-[4-[4-[[4-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-methylphenyl]-2-hydroxy-1,3-diazinan-4-one
CID 170142601
5-[[3-[[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]cyclobutyl]-methylamino]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione
CID 170134903
N-[6-[[5-bromo-2-[5-ethyl-2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]methanesulfonamide
CID 164871089

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[[1-[1-[2-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-[[5-bromo-4-[[5-(methylsulfanylamino)quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-5-methoxyphenyl]piperidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-ethenylpentanamide?
The IUPAC name of 2-[6-[4-[[1-[1-[2-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-[[5-bromo-4-[[5-(methylsulfanylamino)quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-5-methoxyphenyl]piperidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-ethenylpentanamide (CID 176568976) is 2-[6-[4-[[1-[1-[2-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-[[5-bromo-4-[[5-(methylsulfanylamino)quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-5-methoxyphenyl]piperidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-ethenylpentanamide.
What is the SMILES notation for 2-[6-[4-[[1-[1-[2-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-[[5-bromo-4-[[5-(methylsulfanylamino)quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-5-methoxyphenyl]piperidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-ethenylpentanamide?
The canonical SMILES for 2-[6-[4-[[1-[1-[2-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-[[5-bromo-4-[[5-(methylsulfanylamino)quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-5-methoxyphenyl]piperidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-ethenylpentanamide is C=CNC(=O)C(CCC)N1Cc2cc(N3CCN(CC4CCN(C5CCN(c6cc(OC)c(Nc7ncc(Br)c(Nc8ccc9nccnc9c8NSC)n7)cc6C(=C/N)/C=N/C)CC5)CC4)CC3)ccc2C1=O.
What is the InChIKey of 2-[6-[4-[[1-[1-[2-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-[[5-bromo-4-[[5-(methylsulfanylamino)quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-5-methoxyphenyl]piperidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-ethenylpentanamide?
The InChIKey is WNPSCWORKAHPSD-GCCBSQFLSA-N. The full InChI is InChI=1S/C54H68BrN15O3S/c1-6-8-46(52(71)58-7-2)70-34-36-27-39(9-10-40(36)53(70)72)68-25-23-66(24-26-68)33-35-13-19-67(20-14-35)38-15-21-69(22-16-38)47-29-48(73-4)45(28-41(47)37(30-56)31-57-3)63-54-61-32-42(55)51(64-54)62-44-12-11-43-49(50(44)65-74-5)60-18-17-59-43/h7,9-12,17-18,27-32,35,38,46,65H,2,6,8,13-16,19-26,33-34,56H2,1,3-5H3,(H,58,71)(H2,61,62,63,64)/b37-30+,57-31+.
What are the key properties of 2-[6-[4-[[1-[1-[2-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-[[5-bromo-4-[[5-(methylsulfanylamino)quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-5-methoxyphenyl]piperidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-ethenylpentanamide?
2-[6-[4-[[1-[1-[2-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-[[5-bromo-4-[[5-(methylsulfanylamino)quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-5-methoxyphenyl]piperidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-ethenylpentanamide has a molecular weight of 1087.21 g/mol, XLogP of 8.26, 19 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[[1-[1-[2-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-[[5-bromo-4-[[5-(methylsulfanylamino)quinoxalin-6-yl]amino]pyrimidin-2-yl]amino]-5-methoxyphenyl]piperidin-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-ethenylpentanamide is sourced from PubChem (CID 176568976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).