(3S)-3-[[2-amino-6-[2-chloro-4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-6-[4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;methane;sulfane

C44H57ClF6N8O4S2 — CID 161475055

IUPAC(3S)-3-[[2-amino-6-[2-chloro-4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-6-[4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;methane;sulfane
SMILESC.C.CCC[C@@H](CCO)Nc1nc(N)nc2ccc(Oc3ccc(C(F)(F)F)cc3)cc12.CCC[C@@H](CCO)Nc1nc(N)nc2ccc(Oc3ccc(C(F)(F)F)cc3Cl)cc12.S.S
InChIInChI=1S/C21H22ClF3N4O2.C21H23F3N4O2.2CH4.2H2S/c1-2-3-13(8-9-30)27-19-15-11-14(5-6-17(15)28-20(26)29-19)31-18-7-4-12(10-16(18)22)21(23,24)25;1-2-3-14(10-11-29)26-19-17-12-16(8-9-18(17)27-20(25)28-19)30-15-6-4-13(5-7-15)21(22,23)24;;;;/h4-7,10-11,13,30H,2-3,8-9H2,1H3,(H3,26,27,28,29);4-9,12,14,29H,2-3,10-11H2,1H3,(H3,25,26,27,28);2*1H4;2*1H2/t13-;14-;;;;/m00..../s1
InChIKeyWDPJYXRDWJIOHG-HIPYTDQQSA-N
MW975.57 g/mol
LogP12.12
Rot. Bonds16

About (3S)-3-[[2-amino-6-[2-chloro-4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-6-[4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;methane;sulfane

(3S)-3-[[2-amino-6-[2-chloro-4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-6-[4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;methane;sulfane (PubChem CID 161475055) has the molecular formula C44H57ClF6N8O4S2 and a molecular weight of 975.57 g/mol. Its IUPAC name is (3S)-3-[[2-amino-6-[2-chloro-4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-6-[4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;methane;sulfane.

Molecular Properties

Compound Name(3S)-3-[[2-amino-6-[2-chloro-4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-6-[4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;methane;sulfane
PubChem CID161475055
Molecular FormulaC44H57ClF6N8O4S2
Molecular Weight975.57 g/mol
Exact Mass974.35
IUPAC Name(3S)-3-[[2-amino-6-[2-chloro-4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-6-[4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;methane;sulfane
SMILESC.C.CCC[C@@H](CCO)Nc1nc(N)nc2ccc(Oc3ccc(C(F)(F)F)cc3)cc12.CCC[C@@H](CCO)Nc1nc(N)nc2ccc(Oc3ccc(C(F)(F)F)cc3Cl)cc12.S.S
InChIInChI=1S/C21H22ClF3N4O2.C21H23F3N4O2.2CH4.2H2S/c1-2-3-13(8-9-30)27-19-15-11-14(5-6-17(15)28-20(26)29-19)31-18-7-4-12(10-16(18)22)21(23,24)25;1-2-3-14(10-11-29)26-19-17-12-16(8-9-18(17)27-20(25)28-19)30-15-6-4-13(5-7-15)21(22,23)24;;;;/h4-7,10-11,13,30H,2-3,8-9H2,1H3,(H3,26,27,28,29);4-9,12,14,29H,2-3,10-11H2,1H3,(H3,25,26,27,28);2*1H4;2*1H2/t13-;14-;;;;/m00..../s1
InChIKeyWDPJYXRDWJIOHG-HIPYTDQQSA-N
XLogP12.12
TPSA186.58 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500975.57
LogP ≤ 512.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze (3S)-3-[[2-amino-6-[2-chloro-4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-6-[4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;methane;sulfane with MolForge

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Related Compounds

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 24737854
3-[[4-Anilino-6-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]anilino]-1,3,5-triazin-2-yl]amino]propan-1-ol
CID 46879149
N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 162624255
N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
CID 162624277
N-[3-chloro-4-(3-fluorophenoxy)phenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
CID 162643774
N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-6-[3-(diethylamino)propoxy]quinazolin-4-amine
CID 162660638
N-[3-chloro-4-(3-fluorophenoxy)phenyl]-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 162663138
2-[3-[4-[3-Chloro-4-[3-(trifluoromethyl)phenoxy]anilino]quinazolin-6-yl]oxypropylamino]ethanol
CID 162671501
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
CID 162673523
2-N-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine
CID 57715869
2-N-[4-[[2-[2-chloro-4-(trifluoromethyl)phenoxy]-3-methoxyphenyl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine
CID 57717256
6-chloro-N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-4-(2-fluorophenyl)quinazolin-2-amine
CID 68782149

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-amino-6-[2-chloro-4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-6-[4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;methane;sulfane?
The IUPAC name of (3S)-3-[[2-amino-6-[2-chloro-4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-6-[4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;methane;sulfane (CID 161475055) is (3S)-3-[[2-amino-6-[2-chloro-4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-6-[4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;methane;sulfane.
What is the SMILES notation for (3S)-3-[[2-amino-6-[2-chloro-4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-6-[4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;methane;sulfane?
The canonical SMILES for (3S)-3-[[2-amino-6-[2-chloro-4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-6-[4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;methane;sulfane is C.C.CCC[C@@H](CCO)Nc1nc(N)nc2ccc(Oc3ccc(C(F)(F)F)cc3)cc12.CCC[C@@H](CCO)Nc1nc(N)nc2ccc(Oc3ccc(C(F)(F)F)cc3Cl)cc12.S.S.
What is the InChIKey of (3S)-3-[[2-amino-6-[2-chloro-4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-6-[4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;methane;sulfane?
The InChIKey is WDPJYXRDWJIOHG-HIPYTDQQSA-N. The full InChI is InChI=1S/C21H22ClF3N4O2.C21H23F3N4O2.2CH4.2H2S/c1-2-3-13(8-9-30)27-19-15-11-14(5-6-17(15)28-20(26)29-19)31-18-7-4-12(10-16(18)22)21(23,24)25;1-2-3-14(10-11-29)26-19-17-12-16(8-9-18(17)27-20(25)28-19)30-15-6-4-13(5-7-15)21(22,23)24;;;;/h4-7,10-11,13,30H,2-3,8-9H2,1H3,(H3,26,27,28,29);4-9,12,14,29H,2-3,10-11H2,1H3,(H3,25,26,27,28);2*1H4;2*1H2/t13-;14-;;;;/m00..../s1.
What are the key properties of (3S)-3-[[2-amino-6-[2-chloro-4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-6-[4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;methane;sulfane?
(3S)-3-[[2-amino-6-[2-chloro-4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-6-[4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;methane;sulfane has a molecular weight of 975.57 g/mol, XLogP of 12.12, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-amino-6-[2-chloro-4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-6-[4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;methane;sulfane is sourced from PubChem (CID 161475055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).