1-(3-ethyl-2-methylundecyl)-4-[7-methoxy-2-methyl-4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]quinazolin-6-yl]-N-methylcyclohexane-1-carboxamide

C46H67N5O2S — CID 175325004

IUPAC1-(3-ethyl-2-methylundecyl)-4-[7-methoxy-2-methyl-4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]quinazolin-6-yl]-N-methylcyclohexane-1-carboxamide
SMILESCCCCCCCCC(CC)C(C)CC1(C(=O)NC)CCC(c2cc3c(N[C@H](C)c4cc(-c5ccccc5CNC)cs4)nc(C)nc3cc2OC)CC1
InChIInChI=1S/C46H67N5O2S/c1-9-11-12-13-14-15-18-34(10-2)31(3)28-46(45(52)48-7)23-21-35(22-24-46)39-26-40-41(27-42(39)53-8)50-33(5)51-44(40)49-32(4)43-25-37(30-54-43)38-20-17-16-19-36(38)29-47-6/h16-17,19-20,25-27,30-32,34-35,47H,9-15,18,21-24,28-29H2,1-8H3,(H,48,52)(H,49,50,51)/t31?,32-,34?,35?,46?/m1/s1
InChIKeyOLLWUHVCFWZMLD-GIBWVPGGSA-N
MW754.14 g/mol
LogP11.76
Rot. Bonds20

About 1-(3-ethyl-2-methylundecyl)-4-[7-methoxy-2-methyl-4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]quinazolin-6-yl]-N-methylcyclohexane-1-carboxamide

1-(3-ethyl-2-methylundecyl)-4-[7-methoxy-2-methyl-4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]quinazolin-6-yl]-N-methylcyclohexane-1-carboxamide (PubChem CID 175325004) has the molecular formula C46H67N5O2S and a molecular weight of 754.14 g/mol. Its IUPAC name is 1-(3-ethyl-2-methylundecyl)-4-[7-methoxy-2-methyl-4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]quinazolin-6-yl]-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-(3-ethyl-2-methylundecyl)-4-[7-methoxy-2-methyl-4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]quinazolin-6-yl]-N-methylcyclohexane-1-carboxamide
PubChem CID175325004
Molecular FormulaC46H67N5O2S
Molecular Weight754.14 g/mol
Exact Mass753.50
IUPAC Name1-(3-ethyl-2-methylundecyl)-4-[7-methoxy-2-methyl-4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]quinazolin-6-yl]-N-methylcyclohexane-1-carboxamide
SMILESCCCCCCCCC(CC)C(C)CC1(C(=O)NC)CCC(c2cc3c(N[C@H](C)c4cc(-c5ccccc5CNC)cs4)nc(C)nc3cc2OC)CC1
InChIInChI=1S/C46H67N5O2S/c1-9-11-12-13-14-15-18-34(10-2)31(3)28-46(45(52)48-7)23-21-35(22-24-46)39-26-40-41(27-42(39)53-8)50-33(5)51-44(40)49-32(4)43-25-37(30-54-43)38-20-17-16-19-36(38)29-47-6/h16-17,19-20,25-27,30-32,34-35,47H,9-15,18,21-24,28-29H2,1-8H3,(H,48,52)(H,49,50,51)/t31?,32-,34?,35?,46?/m1/s1
InChIKeyOLLWUHVCFWZMLD-GIBWVPGGSA-N
XLogP11.76
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.14
LogP ≤ 511.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(3-ethyl-2-methylundecyl)-4-[7-methoxy-2-methyl-4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]quinazolin-6-yl]-N-methylcyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[6-methoxy-2-methyl-4-[1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethylamino]quinazolin-7-yl]oxy-2,2,3,3-tetramethylbutanoate
CID 165134783
7-(3,3-dimethylbutoxy)-6-methoxy-2-methyl-N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine
CID 165134652
6,7-dimethoxy-2-methyl-N-[1-[4-[2-(2-methylbutyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine;ethane
CID 156726428
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
2-methyl-4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]-6-[(3S)-oxolan-3-yl]oxy-8H-pyrido[2,3-d]pyrimidin-7-one
CID 164872863
4-[4-[[(1R)-1-[4-(2-chloro-6-formylphenyl)thiophen-2-yl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylic acid
CID 174211493
(2S,4R)-4-hydroxy-1-[(2S)-2-[3-[6-methoxy-2-methyl-4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]quinazolin-7-yl]oxypropanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 170679837
6,7-dimethyl-N-[1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]phthalazin-1-amine
CID 159689013
methyl 2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylamino]acetate;N-methyl-2-(methylamino)acetamide
CID 174217422
3-[2-[5-[(1R)-1-[[6-[4-[4-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperazine-1-carbonyl]cyclohexyl]-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]thiophen-3-yl]phenyl]propanoic acid
CID 174208058
2-[[2-[5-[1-[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methylamino]-N,N-dimethylacetamide
CID 142432734
4-[4-[[(1R)-1-[4-[2-chloro-6-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohex-3-ene-1-carboxylic acid
CID 166066155

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-2-methylundecyl)-4-[7-methoxy-2-methyl-4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]quinazolin-6-yl]-N-methylcyclohexane-1-carboxamide?
The IUPAC name of 1-(3-ethyl-2-methylundecyl)-4-[7-methoxy-2-methyl-4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]quinazolin-6-yl]-N-methylcyclohexane-1-carboxamide (CID 175325004) is 1-(3-ethyl-2-methylundecyl)-4-[7-methoxy-2-methyl-4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]quinazolin-6-yl]-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for 1-(3-ethyl-2-methylundecyl)-4-[7-methoxy-2-methyl-4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]quinazolin-6-yl]-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for 1-(3-ethyl-2-methylundecyl)-4-[7-methoxy-2-methyl-4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]quinazolin-6-yl]-N-methylcyclohexane-1-carboxamide is CCCCCCCCC(CC)C(C)CC1(C(=O)NC)CCC(c2cc3c(N[C@H](C)c4cc(-c5ccccc5CNC)cs4)nc(C)nc3cc2OC)CC1.
What is the InChIKey of 1-(3-ethyl-2-methylundecyl)-4-[7-methoxy-2-methyl-4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]quinazolin-6-yl]-N-methylcyclohexane-1-carboxamide?
The InChIKey is OLLWUHVCFWZMLD-GIBWVPGGSA-N. The full InChI is InChI=1S/C46H67N5O2S/c1-9-11-12-13-14-15-18-34(10-2)31(3)28-46(45(52)48-7)23-21-35(22-24-46)39-26-40-41(27-42(39)53-8)50-33(5)51-44(40)49-32(4)43-25-37(30-54-43)38-20-17-16-19-36(38)29-47-6/h16-17,19-20,25-27,30-32,34-35,47H,9-15,18,21-24,28-29H2,1-8H3,(H,48,52)(H,49,50,51)/t31?,32-,34?,35?,46?/m1/s1.
What are the key properties of 1-(3-ethyl-2-methylundecyl)-4-[7-methoxy-2-methyl-4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]quinazolin-6-yl]-N-methylcyclohexane-1-carboxamide?
1-(3-ethyl-2-methylundecyl)-4-[7-methoxy-2-methyl-4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]quinazolin-6-yl]-N-methylcyclohexane-1-carboxamide has a molecular weight of 754.14 g/mol, XLogP of 11.76, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-2-methylundecyl)-4-[7-methoxy-2-methyl-4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]quinazolin-6-yl]-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 175325004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).