N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-pyridinyl]-3,3,3-trifluoropropane-1-sulfonamide

C26H33F3N6O2S — CID 155399481

IUPACN-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-pyridinyl]-3,3,3-trifluoropropane-1-sulfonamide
SMILESCCc1cc(-c2ccc(NS(=O)(=O)CCC(F)(F)F)nc2)cc2cnc(NC3CCC(N(C)C)CC3)nc12
InChIInChI=1S/C26H33F3N6O2S/c1-4-17-13-19(18-5-10-23(30-15-18)34-38(36,37)12-11-26(27,28)29)14-20-16-31-25(33-24(17)20)32-21-6-8-22(9-7-21)35(2)3/h5,10,13-16,21-22H,4,6-9,11-12H2,1-3H3,(H,30,34)(H,31,32,33)
InChIKeyIVRQKDVLFYWFJV-UHFFFAOYSA-N
MW550.65 g/mol
LogP5.23
Rot. Bonds9

About N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-pyridinyl]-3,3,3-trifluoropropane-1-sulfonamide

N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-pyridinyl]-3,3,3-trifluoropropane-1-sulfonamide (PubChem CID 155399481) has the molecular formula C26H33F3N6O2S and a molecular weight of 550.65 g/mol. Its IUPAC name is N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-pyridinyl]-3,3,3-trifluoropropane-1-sulfonamide.

Molecular Properties

Compound NameN-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-pyridinyl]-3,3,3-trifluoropropane-1-sulfonamide
PubChem CID155399481
Molecular FormulaC26H33F3N6O2S
Molecular Weight550.65 g/mol
Exact Mass550.23
IUPAC NameN-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-pyridinyl]-3,3,3-trifluoropropane-1-sulfonamide
SMILESCCc1cc(-c2ccc(NS(=O)(=O)CCC(F)(F)F)nc2)cc2cnc(NC3CCC(N(C)C)CC3)nc12
InChIInChI=1S/C26H33F3N6O2S/c1-4-17-13-19(18-5-10-23(30-15-18)34-38(36,37)12-11-26(27,28)29)14-20-16-31-25(33-24(17)20)32-21-6-8-22(9-7-21)35(2)3/h5,10,13-16,21-22H,4,6-9,11-12H2,1-3H3,(H,30,34)(H,31,32,33)
InChIKeyIVRQKDVLFYWFJV-UHFFFAOYSA-N
XLogP5.23
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.65
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-pyridinyl]-3,3,3-trifluoropropane-1-sulfonamide with MolForge

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Related Compounds

2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethyl-6-[2-methoxy-6-(sulfinoamino)-3-pyridinyl]quinazoline
CID 167194570
2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-6-methyl-2-pyridinyl]-3-fluorobenzenesulfonamide
CID 138676653
4-N,4-N-dimethyl-1-N-[8-methyl-6-[2-methyl-6-(3,3,3-trifluoropropylsulfonylmethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-2-yl]cyclohexane-1,4-diamine
CID 165109591
3,3,3-trifluoro-N-[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-7-oxo-8-propan-2-ylpyrido[2,3-d]pyrimidin-6-yl]-2-pyridinyl]propane-1-sulfonamide
CID 154981134
tert-butyl N-[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methoxyphenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate
CID 142488930
N-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-6-methyl-2-pyridinyl]benzenesulfonamide
CID 166740466
N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]pyrazin-2-yl]-2-chlorobenzenesulfonamide
CID 137351484
N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-(trifluoromethoxy)-2-pyridinyl]-2-chlorobenzenesulfonamide
CID 137352102
[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]phenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamic acid
CID 137351781
2-chloro-N-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-3-fluoro-2-pyridinyl]benzenesulfonamide
CID 138707719
tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate
CID 166740306
6-[4-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxyphenyl]-8-ethyl-N-(4-ethylcyclohexyl)quinazolin-2-amine
CID 148674155

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-pyridinyl]-3,3,3-trifluoropropane-1-sulfonamide?
The IUPAC name of N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-pyridinyl]-3,3,3-trifluoropropane-1-sulfonamide (CID 155399481) is N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-pyridinyl]-3,3,3-trifluoropropane-1-sulfonamide.
What is the SMILES notation for N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-pyridinyl]-3,3,3-trifluoropropane-1-sulfonamide?
The canonical SMILES for N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-pyridinyl]-3,3,3-trifluoropropane-1-sulfonamide is CCc1cc(-c2ccc(NS(=O)(=O)CCC(F)(F)F)nc2)cc2cnc(NC3CCC(N(C)C)CC3)nc12.
What is the InChIKey of N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-pyridinyl]-3,3,3-trifluoropropane-1-sulfonamide?
The InChIKey is IVRQKDVLFYWFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N6O2S/c1-4-17-13-19(18-5-10-23(30-15-18)34-38(36,37)12-11-26(27,28)29)14-20-16-31-25(33-24(17)20)32-21-6-8-22(9-7-21)35(2)3/h5,10,13-16,21-22H,4,6-9,11-12H2,1-3H3,(H,30,34)(H,31,32,33).
What are the key properties of N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-pyridinyl]-3,3,3-trifluoropropane-1-sulfonamide?
N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-pyridinyl]-3,3,3-trifluoropropane-1-sulfonamide has a molecular weight of 550.65 g/mol, XLogP of 5.23, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-pyridinyl]-3,3,3-trifluoropropane-1-sulfonamide is sourced from PubChem (CID 155399481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).