[2-amino-4-(trifluoromethoxy)phenyl]-[4-[7-[4-[2-(2-propoxyethoxy)ethyl]piperazin-1-yl]quinazolin-4-yl]piperidin-1-yl]methanone;N-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]formamide;2-methylpropane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide

C55H75F3N10O8S — CID 167523890

IUPAC[2-amino-4-(trifluoromethoxy)phenyl]-[4-[7-[4-[2-(2-propoxyethoxy)ethyl]piperazin-1-yl]quinazolin-4-yl]piperidin-1-yl]methanone;N-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]formamide;2-methylpropane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide
SMILESCC(C)C.CCCOCCOCCN1CCN(c2ccc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5N)CC4)ncnc3c2)CC1.Cc1ncsc1-c1ccc(CNC=O)cc1.O=CNCC(=O)N1CCC(O)C1
InChIInChI=1S/C32H41F3N6O4.C12H12N2OS.C7H12N2O3.C4H10/c1-2-16-43-18-19-44-17-15-39-11-13-40(14-12-39)24-3-5-27-29(20-24)37-22-38-30(27)23-7-9-41(10-8-23)31(42)26-6-4-25(21-28(26)36)45-32(33,34)35;1-9-12(16-8-14-9)11-4-2-10(3-5-11)6-13-7-15;10-5-8-3-7(12)9-2-1-6(11)4-9;1-4(2)3/h3-6,20-23H,2,7-19,36H2,1H3;2-5,7-8H,6H2,1H3,(H,13,15);5-6,11H,1-4H2,(H,8,10);4H,1-3H3
InChIKeyYSRZOALIZDXTGH-UHFFFAOYSA-N
MW1093.33 g/mol
LogP7.05
Rot. Bonds19

About [2-amino-4-(trifluoromethoxy)phenyl]-[4-[7-[4-[2-(2-propoxyethoxy)ethyl]piperazin-1-yl]quinazolin-4-yl]piperidin-1-yl]methanone;N-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]formamide;2-methylpropane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide

[2-amino-4-(trifluoromethoxy)phenyl]-[4-[7-[4-[2-(2-propoxyethoxy)ethyl]piperazin-1-yl]quinazolin-4-yl]piperidin-1-yl]methanone;N-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]formamide;2-methylpropane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide (PubChem CID 167523890) has the molecular formula C55H75F3N10O8S and a molecular weight of 1093.33 g/mol. Its IUPAC name is [2-amino-4-(trifluoromethoxy)phenyl]-[4-[7-[4-[2-(2-propoxyethoxy)ethyl]piperazin-1-yl]quinazolin-4-yl]piperidin-1-yl]methanone;N-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]formamide;2-methylpropane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide.

Molecular Properties

Compound Name[2-amino-4-(trifluoromethoxy)phenyl]-[4-[7-[4-[2-(2-propoxyethoxy)ethyl]piperazin-1-yl]quinazolin-4-yl]piperidin-1-yl]methanone;N-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]formamide;2-methylpropane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide
PubChem CID167523890
Molecular FormulaC55H75F3N10O8S
Molecular Weight1093.33 g/mol
Exact Mass1092.54
IUPAC Name[2-amino-4-(trifluoromethoxy)phenyl]-[4-[7-[4-[2-(2-propoxyethoxy)ethyl]piperazin-1-yl]quinazolin-4-yl]piperidin-1-yl]methanone;N-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]formamide;2-methylpropane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide
SMILESCC(C)C.CCCOCCOCCN1CCN(c2ccc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5N)CC4)ncnc3c2)CC1.Cc1ncsc1-c1ccc(CNC=O)cc1.O=CNCC(=O)N1CCC(O)C1
InChIInChI=1S/C32H41F3N6O4.C12H12N2OS.C7H12N2O3.C4H10/c1-2-16-43-18-19-44-17-15-39-11-13-40(14-12-39)24-3-5-27-29(20-24)37-22-38-30(27)23-7-9-41(10-8-23)31(42)26-6-4-25(21-28(26)36)45-32(33,34)35;1-9-12(16-8-14-9)11-4-2-10(3-5-11)6-13-7-15;10-5-8-3-7(12)9-2-1-6(11)4-9;1-4(2)3/h3-6,20-23H,2,7-19,36H2,1H3;2-5,7-8H,6H2,1H3,(H,13,15);5-6,11H,1-4H2,(H,8,10);4H,1-3H3
InChIKeyYSRZOALIZDXTGH-UHFFFAOYSA-N
XLogP7.05
TPSA217.91 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001093.33
LogP ≤ 57.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [2-amino-4-(trifluoromethoxy)phenyl]-[4-[7-[4-[2-(2-propoxyethoxy)ethyl]piperazin-1-yl]quinazolin-4-yl]piperidin-1-yl]methanone;N-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]formamide;2-methylpropane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide with MolForge

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Related Compounds

(2S,4R)-1-[(2S)-2-[3-[2-[2-[4-[4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazolin-7-yl]piperazin-1-yl]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 167523887
(2S,4R)-1-[(2S)-2-[3-[2-[4-[4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazolin-7-yl]piperazin-1-yl]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 167523888
ethane;2-(ethylamino)-1-(3-hydroxypyrrolidin-1-yl)ethanone;2-methylpropane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide
CID 166540468
ethane;1-(3-hydroxypyrrolidin-1-yl)propan-1-one;2-methylpropane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide
CID 154679019
butanamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide
CID 155706714
2-amino-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide
CID 171072768
1-(3-hydroxypyrrolidin-1-yl)-3-methyl-3-sulfanylbutan-1-one;N-methylacetamide;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide
CID 170568688
1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide;3-[2-[4-[2-[4-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]ethyl]piperidin-1-yl]ethoxy]propanamide
CID 176700052
[2-amino-4-(trifluoromethoxy)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 172563826
[4-(7-methylquinazolin-4-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 139466461
CID 178083714
CID 178083714
3-[2-[2-[2-[4-(4-amino-3-methoxybenzoyl)piperazin-1-yl]ethoxy]ethoxy]ethylsulfanyl]-3-methyl-2-(methylamino)butanal;1-fluorocyclopropane-1-carbaldehyde;N-methylmethanamine;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine;1-methylpyrrolidine-2-carbaldehyde
CID 170575517

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(trifluoromethoxy)phenyl]-[4-[7-[4-[2-(2-propoxyethoxy)ethyl]piperazin-1-yl]quinazolin-4-yl]piperidin-1-yl]methanone;N-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]formamide;2-methylpropane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide?
The IUPAC name of [2-amino-4-(trifluoromethoxy)phenyl]-[4-[7-[4-[2-(2-propoxyethoxy)ethyl]piperazin-1-yl]quinazolin-4-yl]piperidin-1-yl]methanone;N-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]formamide;2-methylpropane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide (CID 167523890) is [2-amino-4-(trifluoromethoxy)phenyl]-[4-[7-[4-[2-(2-propoxyethoxy)ethyl]piperazin-1-yl]quinazolin-4-yl]piperidin-1-yl]methanone;N-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]formamide;2-methylpropane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide.
What is the SMILES notation for [2-amino-4-(trifluoromethoxy)phenyl]-[4-[7-[4-[2-(2-propoxyethoxy)ethyl]piperazin-1-yl]quinazolin-4-yl]piperidin-1-yl]methanone;N-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]formamide;2-methylpropane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide?
The canonical SMILES for [2-amino-4-(trifluoromethoxy)phenyl]-[4-[7-[4-[2-(2-propoxyethoxy)ethyl]piperazin-1-yl]quinazolin-4-yl]piperidin-1-yl]methanone;N-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]formamide;2-methylpropane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide is CC(C)C.CCCOCCOCCN1CCN(c2ccc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5N)CC4)ncnc3c2)CC1.Cc1ncsc1-c1ccc(CNC=O)cc1.O=CNCC(=O)N1CCC(O)C1.
What is the InChIKey of [2-amino-4-(trifluoromethoxy)phenyl]-[4-[7-[4-[2-(2-propoxyethoxy)ethyl]piperazin-1-yl]quinazolin-4-yl]piperidin-1-yl]methanone;N-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]formamide;2-methylpropane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide?
The InChIKey is YSRZOALIZDXTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41F3N6O4.C12H12N2OS.C7H12N2O3.C4H10/c1-2-16-43-18-19-44-17-15-39-11-13-40(14-12-39)24-3-5-27-29(20-24)37-22-38-30(27)23-7-9-41(10-8-23)31(42)26-6-4-25(21-28(26)36)45-32(33,34)35;1-9-12(16-8-14-9)11-4-2-10(3-5-11)6-13-7-15;10-5-8-3-7(12)9-2-1-6(11)4-9;1-4(2)3/h3-6,20-23H,2,7-19,36H2,1H3;2-5,7-8H,6H2,1H3,(H,13,15);5-6,11H,1-4H2,(H,8,10);4H,1-3H3.
What are the key properties of [2-amino-4-(trifluoromethoxy)phenyl]-[4-[7-[4-[2-(2-propoxyethoxy)ethyl]piperazin-1-yl]quinazolin-4-yl]piperidin-1-yl]methanone;N-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]formamide;2-methylpropane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide?
[2-amino-4-(trifluoromethoxy)phenyl]-[4-[7-[4-[2-(2-propoxyethoxy)ethyl]piperazin-1-yl]quinazolin-4-yl]piperidin-1-yl]methanone;N-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]formamide;2-methylpropane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide has a molecular weight of 1093.33 g/mol, XLogP of 7.05, 19 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(trifluoromethoxy)phenyl]-[4-[7-[4-[2-(2-propoxyethoxy)ethyl]piperazin-1-yl]quinazolin-4-yl]piperidin-1-yl]methanone;N-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]formamide;2-methylpropane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide is sourced from PubChem (CID 167523890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).