bis((3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)cyclohexyl]-3-(ethylamino)-3-(4-fluorophenyl)propane-1-thione);bis((3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)cyclohexyl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one);methane

C112H144F8N16O10S2 — CID 161330902

IUPACbis((3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)cyclohexyl]-3-(ethylamino)-3-(4-fluorophenyl)propane-1-thione);bis((3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)cyclohexyl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one);methane
SMILESC.C.C.C.CCN[C@H](CC(=O)C1CCC(c2nc(N)c3cc(OC)c(OC)c(F)c3n2)CC1)c1ccc(F)cc1.CCN[C@H](CC(=O)C1CCC(c2nc(N)c3cc(OC)c(OC)c(F)c3n2)CC1)c1ccc(F)cc1.CCN[C@H](CC(=S)C1CCC(c2nc(N)c3cc(OC)c(OC)c(F)c3n2)CC1)c1ccc(F)cc1.CCN[C@H](CC(=S)C1CCC(c2nc(N)c3cc(OC)c(OC)c(F)c3n2)CC1)c1ccc(F)cc1
InChIInChI=1S/2C27H32F2N4O3.2C27H32F2N4O2S.4CH4/c2*1-4-31-20(15-9-11-18(28)12-10-15)14-21(34)16-5-7-17(8-6-16)27-32-24-19(26(30)33-27)13-22(35-2)25(36-3)23(24)29;2*1-4-31-20(15-9-11-18(28)12-10-15)14-22(36)16-5-7-17(8-6-16)27-32-24-19(26(30)33-27)13-21(34-2)25(35-3)23(24)29;;;;/h4*9-13,16-17,20,31H,4-8,14H2,1-3H3,(H2,30,32,33);4*1H4/t4*16?,17?,20-;;;;/m1111..../s1
InChIKeyVLKCBIZYYMKWRO-JSPUELMZSA-N
MW2090.60 g/mol
LogP24.51
Rot. Bonds36

About bis((3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)cyclohexyl]-3-(ethylamino)-3-(4-fluorophenyl)propane-1-thione);bis((3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)cyclohexyl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one);methane

bis((3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)cyclohexyl]-3-(ethylamino)-3-(4-fluorophenyl)propane-1-thione);bis((3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)cyclohexyl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one);methane (PubChem CID 161330902) has the molecular formula C112H144F8N16O10S2 and a molecular weight of 2090.60 g/mol. Its IUPAC name is bis((3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)cyclohexyl]-3-(ethylamino)-3-(4-fluorophenyl)propane-1-thione);bis((3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)cyclohexyl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one);methane.

Molecular Properties

Compound Namebis((3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)cyclohexyl]-3-(ethylamino)-3-(4-fluorophenyl)propane-1-thione);bis((3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)cyclohexyl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one);methane
PubChem CID161330902
Molecular FormulaC112H144F8N16O10S2
Molecular Weight2090.60 g/mol
Exact Mass2089.06
IUPAC Namebis((3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)cyclohexyl]-3-(ethylamino)-3-(4-fluorophenyl)propane-1-thione);bis((3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)cyclohexyl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one);methane
SMILESC.C.C.C.CCN[C@H](CC(=O)C1CCC(c2nc(N)c3cc(OC)c(OC)c(F)c3n2)CC1)c1ccc(F)cc1.CCN[C@H](CC(=O)C1CCC(c2nc(N)c3cc(OC)c(OC)c(F)c3n2)CC1)c1ccc(F)cc1.CCN[C@H](CC(=S)C1CCC(c2nc(N)c3cc(OC)c(OC)c(F)c3n2)CC1)c1ccc(F)cc1.CCN[C@H](CC(=S)C1CCC(c2nc(N)c3cc(OC)c(OC)c(F)c3n2)CC1)c1ccc(F)cc1
InChIInChI=1S/2C27H32F2N4O3.2C27H32F2N4O2S.4CH4/c2*1-4-31-20(15-9-11-18(28)12-10-15)14-21(34)16-5-7-17(8-6-16)27-32-24-19(26(30)33-27)13-22(35-2)25(36-3)23(24)29;2*1-4-31-20(15-9-11-18(28)12-10-15)14-22(36)16-5-7-17(8-6-16)27-32-24-19(26(30)33-27)13-21(34-2)25(35-3)23(24)29;;;;/h4*9-13,16-17,20,31H,4-8,14H2,1-3H3,(H2,30,32,33);4*1H4/t4*16?,17?,20-;;;;/m1111..../s1
InChIKeyVLKCBIZYYMKWRO-JSPUELMZSA-N
XLogP24.51
TPSA363.30 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds36
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002090.60
LogP ≤ 524.51
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze bis((3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)cyclohexyl]-3-(ethylamino)-3-(4-fluorophenyl)propane-1-thione);bis((3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)cyclohexyl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one);methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis((3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)cyclohexyl]-3-(ethylamino)-3-(4-fluorophenyl)propane-1-thione);bis((3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)cyclohexyl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one);methane?
The IUPAC name of bis((3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)cyclohexyl]-3-(ethylamino)-3-(4-fluorophenyl)propane-1-thione);bis((3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)cyclohexyl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one);methane (CID 161330902) is bis((3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)cyclohexyl]-3-(ethylamino)-3-(4-fluorophenyl)propane-1-thione);bis((3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)cyclohexyl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one);methane.
What is the SMILES notation for bis((3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)cyclohexyl]-3-(ethylamino)-3-(4-fluorophenyl)propane-1-thione);bis((3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)cyclohexyl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one);methane?
The canonical SMILES for bis((3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)cyclohexyl]-3-(ethylamino)-3-(4-fluorophenyl)propane-1-thione);bis((3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)cyclohexyl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one);methane is C.C.C.C.CCN[C@H](CC(=O)C1CCC(c2nc(N)c3cc(OC)c(OC)c(F)c3n2)CC1)c1ccc(F)cc1.CCN[C@H](CC(=O)C1CCC(c2nc(N)c3cc(OC)c(OC)c(F)c3n2)CC1)c1ccc(F)cc1.CCN[C@H](CC(=S)C1CCC(c2nc(N)c3cc(OC)c(OC)c(F)c3n2)CC1)c1ccc(F)cc1.CCN[C@H](CC(=S)C1CCC(c2nc(N)c3cc(OC)c(OC)c(F)c3n2)CC1)c1ccc(F)cc1.
What is the InChIKey of bis((3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)cyclohexyl]-3-(ethylamino)-3-(4-fluorophenyl)propane-1-thione);bis((3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)cyclohexyl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one);methane?
The InChIKey is VLKCBIZYYMKWRO-JSPUELMZSA-N. The full InChI is InChI=1S/2C27H32F2N4O3.2C27H32F2N4O2S.4CH4/c2*1-4-31-20(15-9-11-18(28)12-10-15)14-21(34)16-5-7-17(8-6-16)27-32-24-19(26(30)33-27)13-22(35-2)25(36-3)23(24)29;2*1-4-31-20(15-9-11-18(28)12-10-15)14-22(36)16-5-7-17(8-6-16)27-32-24-19(26(30)33-27)13-21(34-2)25(35-3)23(24)29;;;;/h4*9-13,16-17,20,31H,4-8,14H2,1-3H3,(H2,30,32,33);4*1H4/t4*16?,17?,20-;;;;/m1111..../s1.
What are the key properties of bis((3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)cyclohexyl]-3-(ethylamino)-3-(4-fluorophenyl)propane-1-thione);bis((3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)cyclohexyl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one);methane?
bis((3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)cyclohexyl]-3-(ethylamino)-3-(4-fluorophenyl)propane-1-thione);bis((3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)cyclohexyl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one);methane has a molecular weight of 2090.60 g/mol, XLogP of 24.51, 36 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for bis((3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)cyclohexyl]-3-(ethylamino)-3-(4-fluorophenyl)propane-1-thione);bis((3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)cyclohexyl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one);methane is sourced from PubChem (CID 161330902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).