2-chloro-4-cyclohexylquinazoline;1-[(3S)-3-[(4-cyclohexylquinazolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone;2,4-dichloroquinazoline

C49H48Cl3F3N8O2 — CID 161162829

IUPAC2-chloro-4-cyclohexylquinazoline;1-[(3S)-3-[(4-cyclohexylquinazolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone;2,4-dichloroquinazoline
SMILESClc1nc(C2CCCCC2)c2ccccc2n1.Clc1nc(Cl)c2ccccc2n1.O=C(Cc1ccc(OC(F)(F)F)cc1)N1CC[C@H](Nc2nc(C3CCCCC3)c3ccccc3n2)C1
InChIInChI=1S/C27H29F3N4O2.C14H15ClN2.C8H4Cl2N2/c28-27(29,30)36-21-12-10-18(11-13-21)16-24(35)34-15-14-20(17-34)31-26-32-23-9-5-4-8-22(23)25(33-26)19-6-2-1-3-7-19;15-14-16-12-9-5-4-8-11(12)13(17-14)10-6-2-1-3-7-10;9-7-5-3-1-2-4-6(5)11-8(10)12-7/h4-5,8-13,19-20H,1-3,6-7,14-17H2,(H,31,32,33);4-5,8-10H,1-3,6-7H2;1-4H/t20-;;/m0../s1
InChIKeyUQDLBROJWNQURG-FJSYBICCSA-N
MW944.33 g/mol
LogP13.10
Rot. Bonds7

About 2-chloro-4-cyclohexylquinazoline;1-[(3S)-3-[(4-cyclohexylquinazolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone;2,4-dichloroquinazoline

2-chloro-4-cyclohexylquinazoline;1-[(3S)-3-[(4-cyclohexylquinazolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone;2,4-dichloroquinazoline (PubChem CID 161162829) has the molecular formula C49H48Cl3F3N8O2 and a molecular weight of 944.33 g/mol. Its IUPAC name is 2-chloro-4-cyclohexylquinazoline;1-[(3S)-3-[(4-cyclohexylquinazolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone;2,4-dichloroquinazoline.

Molecular Properties

Compound Name2-chloro-4-cyclohexylquinazoline;1-[(3S)-3-[(4-cyclohexylquinazolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone;2,4-dichloroquinazoline
PubChem CID161162829
Molecular FormulaC49H48Cl3F3N8O2
Molecular Weight944.33 g/mol
Exact Mass942.29
IUPAC Name2-chloro-4-cyclohexylquinazoline;1-[(3S)-3-[(4-cyclohexylquinazolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone;2,4-dichloroquinazoline
SMILESClc1nc(C2CCCCC2)c2ccccc2n1.Clc1nc(Cl)c2ccccc2n1.O=C(Cc1ccc(OC(F)(F)F)cc1)N1CC[C@H](Nc2nc(C3CCCCC3)c3ccccc3n2)C1
InChIInChI=1S/C27H29F3N4O2.C14H15ClN2.C8H4Cl2N2/c28-27(29,30)36-21-12-10-18(11-13-21)16-24(35)34-15-14-20(17-34)31-26-32-23-9-5-4-8-22(23)25(33-26)19-6-2-1-3-7-19;15-14-16-12-9-5-4-8-11(12)13(17-14)10-6-2-1-3-7-10;9-7-5-3-1-2-4-6(5)11-8(10)12-7/h4-5,8-13,19-20H,1-3,6-7,14-17H2,(H,31,32,33);4-5,8-10H,1-3,6-7H2;1-4H/t20-;;/m0../s1
InChIKeyUQDLBROJWNQURG-FJSYBICCSA-N
XLogP13.10
TPSA118.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.33
LogP ≤ 513.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-chloro-4-cyclohexylquinazoline;1-[(3S)-3-[(4-cyclohexylquinazolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone;2,4-dichloroquinazoline with MolForge

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Related Compounds

1-[7-fluoro-2-[[(3S)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]pyrrolidin-3-yl]amino]quinazolin-4-yl]-N,N-dimethylpiperidine-4-carboxamide
CID 23654998
N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N,1-dimethylpiperidine-2-carboxamide
CID 24781179
(4-{3-[4-(4-Chloro-phenyl)-quinazolin-2-ylamino]-propyl}-piperazin-1-yl)-(3-trifluoromethoxy-phenyl)-methanone
CID 57607996
N-[1-[4-[(4-chlorophenyl)methylamino]-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-4-methyl-N-propan-2-ylpyrrolidine-2-carboxamide
CID 57702078
N-[1-[4-[(4-chloro-2-fluorophenyl)methylamino]-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 57702098
N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 57714989
N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 57715169
1-((S)-3-(4-cyclohexylquinazolin-2-ylamino)pyrrolidin-1-yl)-2-(4-trifluoromethoxyphenyl)ethanone
CID 57970147
1-((S)-3-(4-methoxyquinazolin-2-ylamino)pyrrolidin-1-yl)-2-(4-trifluoromethoxyphenyl)ethanone
CID 57970155
1-((S)-3-(4-(4-methyl-[1,4]-diazepan-1-yl)quinazolin-2-ylamino)pyrrolidin-1-yl)-2-(4-trifluoromethoxyphenyl)ethanone
CID 57970173
4-[7-fluoro-2-[[(3S)-1-[2-[2-[4-(trifluoromethoxy)phenyl]phenyl]acetyl]pyrrolidin-3-yl]amino]quinazolin-4-yl]piperazin-2-one
CID 57970210
4-[7-Fluoro-2-[[1-[2-[2-[4-(trifluoromethoxy)phenyl]phenyl]acetyl]pyrrolidin-3-yl]amino]quinazolin-4-yl]piperazin-2-one
CID 67442609

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-cyclohexylquinazoline;1-[(3S)-3-[(4-cyclohexylquinazolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone;2,4-dichloroquinazoline?
The IUPAC name of 2-chloro-4-cyclohexylquinazoline;1-[(3S)-3-[(4-cyclohexylquinazolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone;2,4-dichloroquinazoline (CID 161162829) is 2-chloro-4-cyclohexylquinazoline;1-[(3S)-3-[(4-cyclohexylquinazolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone;2,4-dichloroquinazoline.
What is the SMILES notation for 2-chloro-4-cyclohexylquinazoline;1-[(3S)-3-[(4-cyclohexylquinazolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone;2,4-dichloroquinazoline?
The canonical SMILES for 2-chloro-4-cyclohexylquinazoline;1-[(3S)-3-[(4-cyclohexylquinazolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone;2,4-dichloroquinazoline is Clc1nc(C2CCCCC2)c2ccccc2n1.Clc1nc(Cl)c2ccccc2n1.O=C(Cc1ccc(OC(F)(F)F)cc1)N1CC[C@H](Nc2nc(C3CCCCC3)c3ccccc3n2)C1.
What is the InChIKey of 2-chloro-4-cyclohexylquinazoline;1-[(3S)-3-[(4-cyclohexylquinazolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone;2,4-dichloroquinazoline?
The InChIKey is UQDLBROJWNQURG-FJSYBICCSA-N. The full InChI is InChI=1S/C27H29F3N4O2.C14H15ClN2.C8H4Cl2N2/c28-27(29,30)36-21-12-10-18(11-13-21)16-24(35)34-15-14-20(17-34)31-26-32-23-9-5-4-8-22(23)25(33-26)19-6-2-1-3-7-19;15-14-16-12-9-5-4-8-11(12)13(17-14)10-6-2-1-3-7-10;9-7-5-3-1-2-4-6(5)11-8(10)12-7/h4-5,8-13,19-20H,1-3,6-7,14-17H2,(H,31,32,33);4-5,8-10H,1-3,6-7H2;1-4H/t20-;;/m0../s1.
What are the key properties of 2-chloro-4-cyclohexylquinazoline;1-[(3S)-3-[(4-cyclohexylquinazolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone;2,4-dichloroquinazoline?
2-chloro-4-cyclohexylquinazoline;1-[(3S)-3-[(4-cyclohexylquinazolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone;2,4-dichloroquinazoline has a molecular weight of 944.33 g/mol, XLogP of 13.10, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-cyclohexylquinazoline;1-[(3S)-3-[(4-cyclohexylquinazolin-2-yl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone;2,4-dichloroquinazoline is sourced from PubChem (CID 161162829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).