(3S)-3-[[2-amino-6-[2-chloro-4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-6-(hydroxymethyl)quinazolin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-7-(hydroxymethyl)quinazolin-4-yl]amino]pentan-1-ol;(2S)-2-[(2-amino-8-methylquinazolin-4-yl)amino]pentan-1-ol;(3S)-3-[[2-amino-6-[4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;sulfane

C84H115ClF6N20O9S5 — CID 160682878

IUPAC(3S)-3-[[2-amino-6-[2-chloro-4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-6-(hydroxymethyl)quinazolin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-7-(hydroxymethyl)quinazolin-4-yl]amino]pentan-1-ol;(2S)-2-[(2-amino-8-methylquinazolin-4-yl)amino]pentan-1-ol;(3S)-3-[[2-amino-6-[4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;sulfane
SMILESCCC[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.CCC[C@@H](CO)Nc1nc(N)nc2c(C)cccc12.CCC[C@@H](CO)Nc1nc(N)nc2cc(CO)ccc12.CCC[C@@H](CO)Nc1nc(N)nc2ccc(CO)cc12.S.S.S.S.S
InChIInChI=1S/C21H22ClF3N4O2.C21H23F3N4O2.2C14H20N4O2.C14H20N4O.5H2S/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;1-2-3-10(8-20)16-13-11-6-9(7-19)4-5-12(11)17-14(15)18-13;1-2-3-10(8-20)16-13-11-5-4-9(7-19)6-12(11)17-14(15)18-13;1-3-5-10(8-19)16-13-11-7-4-6-9(2)12(11)17-14(15)18-13;;;;;/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*4-6,10,19-20H,2-3,7-8H2,1H3,(H3,15,16,17,18);4,6-7,10,19H,3,5,8H2,1-2H3,(H3,15,16,17,18);5*1H2/t13-;14-;3*10-;;;;;/m00000...../s1
InChIKeyROJMYOXIEUURDQ-JIVUPDFTSA-N
MW1858.75 g/mol
LogP15.84
Rot. Bonds33

About (3S)-3-[[2-amino-6-[2-chloro-4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-6-(hydroxymethyl)quinazolin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-7-(hydroxymethyl)quinazolin-4-yl]amino]pentan-1-ol;(2S)-2-[(2-amino-8-methylquinazolin-4-yl)amino]pentan-1-ol;(3S)-3-[[2-amino-6-[4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;sulfane

(3S)-3-[[2-amino-6-[2-chloro-4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-6-(hydroxymethyl)quinazolin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-7-(hydroxymethyl)quinazolin-4-yl]amino]pentan-1-ol;(2S)-2-[(2-amino-8-methylquinazolin-4-yl)amino]pentan-1-ol;(3S)-3-[[2-amino-6-[4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;sulfane (PubChem CID 160682878) has the molecular formula C84H115ClF6N20O9S5 and a molecular weight of 1858.75 g/mol. Its IUPAC name is (3S)-3-[[2-amino-6-[2-chloro-4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-6-(hydroxymethyl)quinazolin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-7-(hydroxymethyl)quinazolin-4-yl]amino]pentan-1-ol;(2S)-2-[(2-amino-8-methylquinazolin-4-yl)amino]pentan-1-ol;(3S)-3-[[2-amino-6-[4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;sulfane.

Molecular Properties

Compound Name(3S)-3-[[2-amino-6-[2-chloro-4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-6-(hydroxymethyl)quinazolin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-7-(hydroxymethyl)quinazolin-4-yl]amino]pentan-1-ol;(2S)-2-[(2-amino-8-methylquinazolin-4-yl)amino]pentan-1-ol;(3S)-3-[[2-amino-6-[4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;sulfane
PubChem CID160682878
Molecular FormulaC84H115ClF6N20O9S5
Molecular Weight1858.75 g/mol
Exact Mass1856.74
IUPAC Name(3S)-3-[[2-amino-6-[2-chloro-4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-6-(hydroxymethyl)quinazolin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-7-(hydroxymethyl)quinazolin-4-yl]amino]pentan-1-ol;(2S)-2-[(2-amino-8-methylquinazolin-4-yl)amino]pentan-1-ol;(3S)-3-[[2-amino-6-[4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;sulfane
SMILESCCC[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.CCC[C@@H](CO)Nc1nc(N)nc2c(C)cccc12.CCC[C@@H](CO)Nc1nc(N)nc2cc(CO)ccc12.CCC[C@@H](CO)Nc1nc(N)nc2ccc(CO)cc12.S.S.S.S.S
InChIInChI=1S/C21H22ClF3N4O2.C21H23F3N4O2.2C14H20N4O2.C14H20N4O.5H2S/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;1-2-3-10(8-20)16-13-11-6-9(7-19)4-5-12(11)17-14(15)18-13;1-2-3-10(8-20)16-13-11-5-4-9(7-19)6-12(11)17-14(15)18-13;1-3-5-10(8-19)16-13-11-7-4-6-9(2)12(11)17-14(15)18-13;;;;;/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*4-6,10,19-20H,2-3,7-8H2,1H3,(H3,15,16,17,18);4,6-7,10,19H,3,5,8H2,1-2H3,(H3,15,16,17,18);5*1H2/t13-;14-;3*10-;;;;;/m00000...../s1
InChIKeyROJMYOXIEUURDQ-JIVUPDFTSA-N
XLogP15.84
TPSA479.22 Ų
H-Bond Donors17
H-Bond Acceptors29
Rotatable Bonds33
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001858.75
LogP ≤ 515.84
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1029

Analyze (3S)-3-[[2-amino-6-[2-chloro-4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-6-(hydroxymethyl)quinazolin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-7-(hydroxymethyl)quinazolin-4-yl]amino]pentan-1-ol;(2S)-2-[(2-amino-8-methylquinazolin-4-yl)amino]pentan-1-ol;(3S)-3-[[2-amino-6-[4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;sulfane with MolForge

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Related Compounds

(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
N-[(4-chlorophenyl)methyl]-4-(4,4-difluoropiperidin-1-yl)quinazolin-2-amine;N-[(2,4-difluorophenyl)methyl]-4-(4,4-difluoropiperidin-1-yl)quinazolin-2-amine;2-(4,4-difluoropiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-6,7-dimethoxyquinazolin-4-amine;4-(4,4-difluoropiperidin-1-yl)-N-[(4-fluorophenyl)methyl]quinazolin-2-amine;4-(4,4-difluoropiperidin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-2-amine;N-[1-(4-fluorophenyl)cyclopropyl]-2-piperidin-1-ylquinazolin-4-amine;N-[(4-fluorophenyl)methyl]-6,7-dimethoxy-2-piperidin-1-ylquinazolin-4-amine;2-phenyl-2-[(2-piperidin-1-ylquinazolin-4-yl)amino]ethanol
CID 173104940
N-[(4-chlorophenyl)methyl]-4-(4,4-difluoropiperidin-1-yl)quinazolin-2-amine;N-[(2,4-difluorophenyl)methyl]-4-(4,4-difluoropiperidin-1-yl)quinazolin-2-amine;2-(4,4-difluoropiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-6,7-dimethoxyquinazolin-4-amine;4-(4,4-difluoropiperidin-1-yl)-N-[(4-fluorophenyl)methyl]quinazolin-2-amine;4-(4,4-difluoropiperidin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-2-amine;N-[1-(4-fluorophenyl)cyclopropyl]-2-piperidin-1-ylquinazolin-4-amine;N-[(4-fluorophenyl)methyl]-6,7-dimethoxy-2-piperidin-1-ylquinazolin-4-amine;(2R)-2-phenyl-2-[(2-piperidin-1-ylquinazolin-4-yl)amino]ethanol
CID 173104941
(2S)-2-[(2-amino-6-fluoroquinazolin-4-yl)amino]hexan-1-ol;(2S)-2-[(2-amino-7-fluoroquinazolin-4-yl)amino]hexan-1-ol;(2S)-2-[(2-amino-8-fluoroquinazolin-4-yl)amino]hexan-1-ol;(2S)-2-[(2-amino-5-methoxyquinazolin-4-yl)amino]pentan-1-ol;(2S)-2-[(2-amino-6-methoxyquinazolin-4-yl)amino]pentan-1-ol;(2S)-2-[(2-amino-7-methoxyquinazolin-4-yl)amino]pentan-1-ol;(3S)-3-[(2-amino-5-methylquinazolin-4-yl)amino]hexan-1-ol;(3S)-3-[(2-amino-6-methylquinazolin-4-yl)amino]hexan-1-ol;(3S)-3-[(2-amino-7-methylquinazolin-4-yl)amino]hexan-1-ol;sulfane
CID 157405927
(3S)-3-[(2-amino-5-fluoroquinazolin-4-yl)amino]heptan-1-ol;(3S)-3-[(2-amino-6-fluoroquinazolin-4-yl)amino]heptan-1-ol;(3S)-3-[(2-amino-7-fluoroquinazolin-4-yl)amino]heptan-1-ol;(3S)-3-[(2-amino-8-fluoroquinazolin-4-yl)amino]heptan-1-ol;(3S)-3-[(2-amino-7-methoxyquinazolin-4-yl)amino]heptan-1-ol;(3S)-3-[(2-amino-6-methoxyquinazolin-4-yl)amino]hexan-1-ol;sulfane
CID 158197072
(2S)-2-[(2-amino-6-methoxyquinazolin-4-yl)amino]hexan-1-ol;(2S)-2-[(2-amino-7-methoxyquinazolin-4-yl)amino]hexan-1-ol;(3S)-3-[(2-amino-7-methoxyquinazolin-4-yl)amino]hexan-1-ol;(3S)-3-[(2-amino-5-methylquinazolin-4-yl)amino]heptan-1-ol;(3S)-3-[(2-amino-6-methylquinazolin-4-yl)amino]heptan-1-ol;(3S)-3-[(2-amino-7-methylquinazolin-4-yl)amino]heptan-1-ol;sulfane
CID 159680134
6-chloro-2-[2-(2-methoxyethylamino)phenyl]-N,N-dimethylquinazolin-4-amine;2-[4-(dimethylamino)-6-ethoxyquinazolin-2-yl]phenol;2-[4-(dimethylamino)-6-methoxyquinazolin-2-yl]phenol;2-[4-(dimethylamino)-6-morpholin-4-ylquinazolin-2-yl]phenol;2-[4-[methyl(prop-2-enyl)amino]quinazolin-2-yl]phenol
CID 161564257

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;(2S)-2-[[2-amino-6-(hydroxymethyl)quinazolin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-7-(hydroxymethyl)quinazolin-4-yl]amino]pentan-1-ol;(2S)-2-[(2-amino-8-methylquinazolin-4-yl)amino]pentan-1-ol;(3S)-3-[[2-amino-6-[4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;sulfane?
The IUPAC name of (3S)-3-[[2-amino-6-[2-chloro-4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-6-(hydroxymethyl)quinazolin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-7-(hydroxymethyl)quinazolin-4-yl]amino]pentan-1-ol;(2S)-2-[(2-amino-8-methylquinazolin-4-yl)amino]pentan-1-ol;(3S)-3-[[2-amino-6-[4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;sulfane (CID 160682878) is (3S)-3-[[2-amino-6-[2-chloro-4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-6-(hydroxymethyl)quinazolin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-7-(hydroxymethyl)quinazolin-4-yl]amino]pentan-1-ol;(2S)-2-[(2-amino-8-methylquinazolin-4-yl)amino]pentan-1-ol;(3S)-3-[[2-amino-6-[4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;sulfane.
What is the SMILES notation for (3S)-3-[[2-amino-6-[2-chloro-4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-6-(hydroxymethyl)quinazolin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-7-(hydroxymethyl)quinazolin-4-yl]amino]pentan-1-ol;(2S)-2-[(2-amino-8-methylquinazolin-4-yl)amino]pentan-1-ol;(3S)-3-[[2-amino-6-[4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;sulfane?
The canonical SMILES for (3S)-3-[[2-amino-6-[2-chloro-4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-6-(hydroxymethyl)quinazolin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-7-(hydroxymethyl)quinazolin-4-yl]amino]pentan-1-ol;(2S)-2-[(2-amino-8-methylquinazolin-4-yl)amino]pentan-1-ol;(3S)-3-[[2-amino-6-[4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;sulfane is 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.CCC[C@@H](CO)Nc1nc(N)nc2c(C)cccc12.CCC[C@@H](CO)Nc1nc(N)nc2cc(CO)ccc12.CCC[C@@H](CO)Nc1nc(N)nc2ccc(CO)cc12.S.S.S.S.S.
What is the InChIKey of (3S)-3-[[2-amino-6-[2-chloro-4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-6-(hydroxymethyl)quinazolin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-7-(hydroxymethyl)quinazolin-4-yl]amino]pentan-1-ol;(2S)-2-[(2-amino-8-methylquinazolin-4-yl)amino]pentan-1-ol;(3S)-3-[[2-amino-6-[4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;sulfane?
The InChIKey is ROJMYOXIEUURDQ-JIVUPDFTSA-N. The full InChI is InChI=1S/C21H22ClF3N4O2.C21H23F3N4O2.2C14H20N4O2.C14H20N4O.5H2S/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;1-2-3-10(8-20)16-13-11-6-9(7-19)4-5-12(11)17-14(15)18-13;1-2-3-10(8-20)16-13-11-5-4-9(7-19)6-12(11)17-14(15)18-13;1-3-5-10(8-19)16-13-11-7-4-6-9(2)12(11)17-14(15)18-13;;;;;/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*4-6,10,19-20H,2-3,7-8H2,1H3,(H3,15,16,17,18);4,6-7,10,19H,3,5,8H2,1-2H3,(H3,15,16,17,18);5*1H2/t13-;14-;3*10-;;;;;/m00000...../s1.
What are the key properties of (3S)-3-[[2-amino-6-[2-chloro-4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-6-(hydroxymethyl)quinazolin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-7-(hydroxymethyl)quinazolin-4-yl]amino]pentan-1-ol;(2S)-2-[(2-amino-8-methylquinazolin-4-yl)amino]pentan-1-ol;(3S)-3-[[2-amino-6-[4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;sulfane?
(3S)-3-[[2-amino-6-[2-chloro-4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-6-(hydroxymethyl)quinazolin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-7-(hydroxymethyl)quinazolin-4-yl]amino]pentan-1-ol;(2S)-2-[(2-amino-8-methylquinazolin-4-yl)amino]pentan-1-ol;(3S)-3-[[2-amino-6-[4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;sulfane has a molecular weight of 1858.75 g/mol, XLogP of 15.84, 33 rotatable bonds, 17 hydrogen bond donors, and 29 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;(2S)-2-[[2-amino-6-(hydroxymethyl)quinazolin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-7-(hydroxymethyl)quinazolin-4-yl]amino]pentan-1-ol;(2S)-2-[(2-amino-8-methylquinazolin-4-yl)amino]pentan-1-ol;(3S)-3-[[2-amino-6-[4-(trifluoromethyl)phenoxy]quinazolin-4-yl]amino]hexan-1-ol;sulfane is sourced from PubChem (CID 160682878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).