6-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-N-methylhexanamide

C37H41BrN6O6S — CID 174175516

IUPAC6-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-N-methylhexanamide
SMILESCOc1cc2c(NC(C)c3cccc(Br)c3)nc(C)nc2cc1OCCCCCC(=O)N(C)Cc1scc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C37H41BrN6O6S/c1-21(23-9-8-10-24(38)15-23)39-35-25-16-30(49-4)31(17-28(25)40-22(2)41-35)50-14-7-5-6-11-34(46)43(3)19-32-26-18-44(37(48)27(26)20-51-32)29-12-13-33(45)42-36(29)47/h8-10,15-17,20-21,29H,5-7,11-14,18-19H2,1-4H3,(H,39,40,41)(H,42,45,47)
InChIKeyKUHAELVBNSZNQB-UHFFFAOYSA-N
MW777.74 g/mol
LogP6.30
Rot. Bonds14

About 6-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-N-methylhexanamide

6-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-N-methylhexanamide (PubChem CID 174175516) has the molecular formula C37H41BrN6O6S and a molecular weight of 777.74 g/mol. Its IUPAC name is 6-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-N-methylhexanamide.

Molecular Properties

Compound Name6-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-N-methylhexanamide
PubChem CID174175516
Molecular FormulaC37H41BrN6O6S
Molecular Weight777.74 g/mol
Exact Mass776.20
IUPAC Name6-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-N-methylhexanamide
SMILESCOc1cc2c(NC(C)c3cccc(Br)c3)nc(C)nc2cc1OCCCCCC(=O)N(C)Cc1scc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C37H41BrN6O6S/c1-21(23-9-8-10-24(38)15-23)39-35-25-16-30(49-4)31(17-28(25)40-22(2)41-35)50-14-7-5-6-11-34(46)43(3)19-32-26-18-44(37(48)27(26)20-51-32)29-12-13-33(45)42-36(29)47/h8-10,15-17,20-21,29H,5-7,11-14,18-19H2,1-4H3,(H,39,40,41)(H,42,45,47)
InChIKeyKUHAELVBNSZNQB-UHFFFAOYSA-N
XLogP6.30
TPSA143.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.74
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-N-methylhexanamide with MolForge

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Related Compounds

3-[3-[12-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxydodecyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
CID 170679787
10-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]decanamide
CID 170679713
12-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]dodecanamide
CID 174175470
16-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]hexadecanamide
CID 174175474
3-[7-[2-[4-[4-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxybutyl]piperazin-1-yl]-2-oxoethoxy]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170679696
3-[6-[3-[4-[6-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxyhexyl]piperazin-1-yl]prop-1-ynyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 174175477
7-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-methoxy-N-methylheptanamide
CID 166536441
3-[6-[2-[9-[4-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxybutyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 174175508
5-[4-[[1-[11-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxyundecanoyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
CID 170679764
3-[7-[1-[7-[6-methoxy-2-methyl-4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]quinazolin-7-yl]oxyheptyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170679841
3-[7-[[4-[[7-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6,7-dimethoxy-2-methylquinazolin-8-yl]heptylamino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169066925
3-[6-[[2-[4-[11-[4-[[(1R)-1-(3-bromophenyl)ethyl]amino]-6-methoxy-2-methylquinazolin-7-yl]oxyundecyl]piperazin-1-yl]-2-oxoethyl]amino]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 166536446

Frequently Asked Questions

What is the IUPAC name of 6-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-N-methylhexanamide?
The IUPAC name of 6-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-N-methylhexanamide (CID 174175516) is 6-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-N-methylhexanamide.
What is the SMILES notation for 6-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-N-methylhexanamide?
The canonical SMILES for 6-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-N-methylhexanamide is COc1cc2c(NC(C)c3cccc(Br)c3)nc(C)nc2cc1OCCCCCC(=O)N(C)Cc1scc2c1CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 6-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-N-methylhexanamide?
The InChIKey is KUHAELVBNSZNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41BrN6O6S/c1-21(23-9-8-10-24(38)15-23)39-35-25-16-30(49-4)31(17-28(25)40-22(2)41-35)50-14-7-5-6-11-34(46)43(3)19-32-26-18-44(37(48)27(26)20-51-32)29-12-13-33(45)42-36(29)47/h8-10,15-17,20-21,29H,5-7,11-14,18-19H2,1-4H3,(H,39,40,41)(H,42,45,47).
What are the key properties of 6-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-N-methylhexanamide?
6-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-N-methylhexanamide has a molecular weight of 777.74 g/mol, XLogP of 6.30, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[1-(3-bromophenyl)ethylamino]-6-methoxy-2-methylquinazolin-7-yl]oxy-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-N-methylhexanamide is sourced from PubChem (CID 174175516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).