(3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-pyridin-2-ylpiperazin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one;tert-butyl 4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-pyridin-2-ylpiperazine-1-carboxylate;tert-butyl 3-pyridin-2-ylpiperazine-1-carboxylate;2-chloro-8-fluoro-6,7-dimethoxyquinazolin-4-amine;(3R)-3-(ethylamino)-3-(4-fluorophenyl)propanoic acid;8-fluoro-6,7-dimethoxy-2-(2-pyridin-2-ylpiperazin-1-yl)quinazolin-4-amine;methane

C109H131ClF6N26O15 — CID 157312486

IUPAC(3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-pyridin-2-ylpiperazin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one;tert-butyl 4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-pyridin-2-ylpiperazine-1-carboxylate;tert-butyl 3-pyridin-2-ylpiperazine-1-carboxylate;2-chloro-8-fluoro-6,7-dimethoxyquinazolin-4-amine;(3R)-3-(ethylamino)-3-(4-fluorophenyl)propanoic acid;8-fluoro-6,7-dimethoxy-2-(2-pyridin-2-ylpiperazin-1-yl)quinazolin-4-amine;methane
SMILESC.CC(C)(C)OC(=O)N1CCNC(c2ccccn2)C1.CCN[C@H](CC(=O)N1CCN(c2nc(N)c3cc(OC)c(OC)c(F)c3n2)C(c2ccccn2)C1)c1ccc(F)cc1.CCN[C@H](CC(=O)O)c1ccc(F)cc1.COc1cc2c(N)nc(Cl)nc2c(F)c1OC.COc1cc2c(N)nc(N3CCN(C(=O)OC(C)(C)C)CC3c3ccccn3)nc2c(F)c1OC.COc1cc2c(N)nc(N3CCNCC3c3ccccn3)nc2c(F)c1OC
InChIInChI=1S/C30H33F2N7O3.C24H29FN6O4.C19H21FN6O2.C14H21N3O2.C11H14FNO2.C10H9ClFN3O2.CH4/c1-4-34-22(18-8-10-19(31)11-9-18)16-25(40)38-13-14-39(23(17-38)21-7-5-6-12-35-21)30-36-27-20(29(33)37-30)15-24(41-2)28(42-3)26(27)32;1-24(2,3)35-23(32)30-10-11-31(16(13-30)15-8-6-7-9-27-15)22-28-19-14(21(26)29-22)12-17(33-4)20(34-5)18(19)25;1-27-14-9-11-16(15(20)17(14)28-2)24-19(25-18(11)21)26-8-7-22-10-13(26)12-5-3-4-6-23-12;1-14(2,3)19-13(18)17-9-8-16-12(10-17)11-6-4-5-7-15-11;1-2-13-10(7-11(14)15)8-3-5-9(12)6-4-8;1-16-5-3-4-7(6(12)8(5)17-2)14-10(11)15-9(4)13;/h5-12,15,22-23,34H,4,13-14,16-17H2,1-3H3,(H2,33,36,37);6-9,12,16H,10-11,13H2,1-5H3,(H2,26,28,29);3-6,9,13,22H,7-8,10H2,1-2H3,(H2,21,24,25);4-7,12,16H,8-10H2,1-3H3;3-6,10,13H,2,7H2,1H3,(H,14,15);3H,1-2H3,(H2,13,14,15);1H4/t22-,23?;;;;10-;;/m1...1../s1
InChIKeyBDEXHJXSDZAWHP-QGZIPDOMSA-N
MW2194.85 g/mol
LogP16.08
Rot. Bonds25

About (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-pyridin-2-ylpiperazin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one;tert-butyl 4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-pyridin-2-ylpiperazine-1-carboxylate;tert-butyl 3-pyridin-2-ylpiperazine-1-carboxylate;2-chloro-8-fluoro-6,7-dimethoxyquinazolin-4-amine;(3R)-3-(ethylamino)-3-(4-fluorophenyl)propanoic acid;8-fluoro-6,7-dimethoxy-2-(2-pyridin-2-ylpiperazin-1-yl)quinazolin-4-amine;methane

(3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-pyridin-2-ylpiperazin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one;tert-butyl 4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-pyridin-2-ylpiperazine-1-carboxylate;tert-butyl 3-pyridin-2-ylpiperazine-1-carboxylate;2-chloro-8-fluoro-6,7-dimethoxyquinazolin-4-amine;(3R)-3-(ethylamino)-3-(4-fluorophenyl)propanoic acid;8-fluoro-6,7-dimethoxy-2-(2-pyridin-2-ylpiperazin-1-yl)quinazolin-4-amine;methane (PubChem CID 157312486) has the molecular formula C109H131ClF6N26O15 and a molecular weight of 2194.85 g/mol. Its IUPAC name is (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-pyridin-2-ylpiperazin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one;tert-butyl 4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-pyridin-2-ylpiperazine-1-carboxylate;tert-butyl 3-pyridin-2-ylpiperazine-1-carboxylate;2-chloro-8-fluoro-6,7-dimethoxyquinazolin-4-amine;(3R)-3-(ethylamino)-3-(4-fluorophenyl)propanoic acid;8-fluoro-6,7-dimethoxy-2-(2-pyridin-2-ylpiperazin-1-yl)quinazolin-4-amine;methane.

Molecular Properties

Compound Name(3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-pyridin-2-ylpiperazin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one;tert-butyl 4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-pyridin-2-ylpiperazine-1-carboxylate;tert-butyl 3-pyridin-2-ylpiperazine-1-carboxylate;2-chloro-8-fluoro-6,7-dimethoxyquinazolin-4-amine;(3R)-3-(ethylamino)-3-(4-fluorophenyl)propanoic acid;8-fluoro-6,7-dimethoxy-2-(2-pyridin-2-ylpiperazin-1-yl)quinazolin-4-amine;methane
PubChem CID157312486
Molecular FormulaC109H131ClF6N26O15
Molecular Weight2194.85 g/mol
Exact Mass2192.99
IUPAC Name(3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-pyridin-2-ylpiperazin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one;tert-butyl 4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-pyridin-2-ylpiperazine-1-carboxylate;tert-butyl 3-pyridin-2-ylpiperazine-1-carboxylate;2-chloro-8-fluoro-6,7-dimethoxyquinazolin-4-amine;(3R)-3-(ethylamino)-3-(4-fluorophenyl)propanoic acid;8-fluoro-6,7-dimethoxy-2-(2-pyridin-2-ylpiperazin-1-yl)quinazolin-4-amine;methane
SMILESC.CC(C)(C)OC(=O)N1CCNC(c2ccccn2)C1.CCN[C@H](CC(=O)N1CCN(c2nc(N)c3cc(OC)c(OC)c(F)c3n2)C(c2ccccn2)C1)c1ccc(F)cc1.CCN[C@H](CC(=O)O)c1ccc(F)cc1.COc1cc2c(N)nc(Cl)nc2c(F)c1OC.COc1cc2c(N)nc(N3CCN(C(=O)OC(C)(C)C)CC3c3ccccn3)nc2c(F)c1OC.COc1cc2c(N)nc(N3CCNCC3c3ccccn3)nc2c(F)c1OC
InChIInChI=1S/C30H33F2N7O3.C24H29FN6O4.C19H21FN6O2.C14H21N3O2.C11H14FNO2.C10H9ClFN3O2.CH4/c1-4-34-22(18-8-10-19(31)11-9-18)16-25(40)38-13-14-39(23(17-38)21-7-5-6-12-35-21)30-36-27-20(29(33)37-30)15-24(41-2)28(42-3)26(27)32;1-24(2,3)35-23(32)30-10-11-31(16(13-30)15-8-6-7-9-27-15)22-28-19-14(21(26)29-22)12-17(33-4)20(34-5)18(19)25;1-27-14-9-11-16(15(20)17(14)28-2)24-19(25-18(11)21)26-8-7-22-10-13(26)12-5-3-4-6-23-12;1-14(2,3)19-13(18)17-9-8-16-12(10-17)11-6-4-5-7-15-11;1-2-13-10(7-11(14)15)8-3-5-9(12)6-4-8;1-16-5-3-4-7(6(12)8(5)17-2)14-10(11)15-9(4)13;/h5-12,15,22-23,34H,4,13-14,16-17H2,1-3H3,(H2,33,36,37);6-9,12,16H,10-11,13H2,1-5H3,(H2,26,28,29);3-6,9,13,22H,7-8,10H2,1-2H3,(H2,21,24,25);4-7,12,16H,8-10H2,1-3H3;3-6,10,13H,2,7H2,1H3,(H,14,15);3H,1-2H3,(H2,13,14,15);1H4/t22-,23?;;;;10-;;/m1...1../s1
InChIKeyBDEXHJXSDZAWHP-QGZIPDOMSA-N
XLogP16.08
TPSA507.13 Ų
H-Bond Donors9
H-Bond Acceptors37
Rotatable Bonds25
Heavy Atoms157
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002194.85
LogP ≤ 516.08
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1037

Analyze (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-pyridin-2-ylpiperazin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one;tert-butyl 4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-pyridin-2-ylpiperazine-1-carboxylate;tert-butyl 3-pyridin-2-ylpiperazine-1-carboxylate;2-chloro-8-fluoro-6,7-dimethoxyquinazolin-4-amine;(3R)-3-(ethylamino)-3-(4-fluorophenyl)propanoic acid;8-fluoro-6,7-dimethoxy-2-(2-pyridin-2-ylpiperazin-1-yl)quinazolin-4-amine;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-pyridin-2-ylpiperazin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one;tert-butyl 4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-pyridin-2-ylpiperazine-1-carboxylate;tert-butyl 3-pyridin-2-ylpiperazine-1-carboxylate;2-chloro-8-fluoro-6,7-dimethoxyquinazolin-4-amine;(3R)-3-(ethylamino)-3-(4-fluorophenyl)propanoic acid;8-fluoro-6,7-dimethoxy-2-(2-pyridin-2-ylpiperazin-1-yl)quinazolin-4-amine;methane?
The IUPAC name of (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-pyridin-2-ylpiperazin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one;tert-butyl 4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-pyridin-2-ylpiperazine-1-carboxylate;tert-butyl 3-pyridin-2-ylpiperazine-1-carboxylate;2-chloro-8-fluoro-6,7-dimethoxyquinazolin-4-amine;(3R)-3-(ethylamino)-3-(4-fluorophenyl)propanoic acid;8-fluoro-6,7-dimethoxy-2-(2-pyridin-2-ylpiperazin-1-yl)quinazolin-4-amine;methane (CID 157312486) is (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-pyridin-2-ylpiperazin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one;tert-butyl 4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-pyridin-2-ylpiperazine-1-carboxylate;tert-butyl 3-pyridin-2-ylpiperazine-1-carboxylate;2-chloro-8-fluoro-6,7-dimethoxyquinazolin-4-amine;(3R)-3-(ethylamino)-3-(4-fluorophenyl)propanoic acid;8-fluoro-6,7-dimethoxy-2-(2-pyridin-2-ylpiperazin-1-yl)quinazolin-4-amine;methane.
What is the SMILES notation for (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-pyridin-2-ylpiperazin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one;tert-butyl 4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-pyridin-2-ylpiperazine-1-carboxylate;tert-butyl 3-pyridin-2-ylpiperazine-1-carboxylate;2-chloro-8-fluoro-6,7-dimethoxyquinazolin-4-amine;(3R)-3-(ethylamino)-3-(4-fluorophenyl)propanoic acid;8-fluoro-6,7-dimethoxy-2-(2-pyridin-2-ylpiperazin-1-yl)quinazolin-4-amine;methane?
The canonical SMILES for (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-pyridin-2-ylpiperazin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one;tert-butyl 4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-pyridin-2-ylpiperazine-1-carboxylate;tert-butyl 3-pyridin-2-ylpiperazine-1-carboxylate;2-chloro-8-fluoro-6,7-dimethoxyquinazolin-4-amine;(3R)-3-(ethylamino)-3-(4-fluorophenyl)propanoic acid;8-fluoro-6,7-dimethoxy-2-(2-pyridin-2-ylpiperazin-1-yl)quinazolin-4-amine;methane is C.CC(C)(C)OC(=O)N1CCNC(c2ccccn2)C1.CCN[C@H](CC(=O)N1CCN(c2nc(N)c3cc(OC)c(OC)c(F)c3n2)C(c2ccccn2)C1)c1ccc(F)cc1.CCN[C@H](CC(=O)O)c1ccc(F)cc1.COc1cc2c(N)nc(Cl)nc2c(F)c1OC.COc1cc2c(N)nc(N3CCN(C(=O)OC(C)(C)C)CC3c3ccccn3)nc2c(F)c1OC.COc1cc2c(N)nc(N3CCNCC3c3ccccn3)nc2c(F)c1OC.
What is the InChIKey of (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-pyridin-2-ylpiperazin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one;tert-butyl 4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-pyridin-2-ylpiperazine-1-carboxylate;tert-butyl 3-pyridin-2-ylpiperazine-1-carboxylate;2-chloro-8-fluoro-6,7-dimethoxyquinazolin-4-amine;(3R)-3-(ethylamino)-3-(4-fluorophenyl)propanoic acid;8-fluoro-6,7-dimethoxy-2-(2-pyridin-2-ylpiperazin-1-yl)quinazolin-4-amine;methane?
The InChIKey is BDEXHJXSDZAWHP-QGZIPDOMSA-N. The full InChI is InChI=1S/C30H33F2N7O3.C24H29FN6O4.C19H21FN6O2.C14H21N3O2.C11H14FNO2.C10H9ClFN3O2.CH4/c1-4-34-22(18-8-10-19(31)11-9-18)16-25(40)38-13-14-39(23(17-38)21-7-5-6-12-35-21)30-36-27-20(29(33)37-30)15-24(41-2)28(42-3)26(27)32;1-24(2,3)35-23(32)30-10-11-31(16(13-30)15-8-6-7-9-27-15)22-28-19-14(21(26)29-22)12-17(33-4)20(34-5)18(19)25;1-27-14-9-11-16(15(20)17(14)28-2)24-19(25-18(11)21)26-8-7-22-10-13(26)12-5-3-4-6-23-12;1-14(2,3)19-13(18)17-9-8-16-12(10-17)11-6-4-5-7-15-11;1-2-13-10(7-11(14)15)8-3-5-9(12)6-4-8;1-16-5-3-4-7(6(12)8(5)17-2)14-10(11)15-9(4)13;/h5-12,15,22-23,34H,4,13-14,16-17H2,1-3H3,(H2,33,36,37);6-9,12,16H,10-11,13H2,1-5H3,(H2,26,28,29);3-6,9,13,22H,7-8,10H2,1-2H3,(H2,21,24,25);4-7,12,16H,8-10H2,1-3H3;3-6,10,13H,2,7H2,1H3,(H,14,15);3H,1-2H3,(H2,13,14,15);1H4/t22-,23?;;;;10-;;/m1...1../s1.
What are the key properties of (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-pyridin-2-ylpiperazin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one;tert-butyl 4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-pyridin-2-ylpiperazine-1-carboxylate;tert-butyl 3-pyridin-2-ylpiperazine-1-carboxylate;2-chloro-8-fluoro-6,7-dimethoxyquinazolin-4-amine;(3R)-3-(ethylamino)-3-(4-fluorophenyl)propanoic acid;8-fluoro-6,7-dimethoxy-2-(2-pyridin-2-ylpiperazin-1-yl)quinazolin-4-amine;methane?
(3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-pyridin-2-ylpiperazin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one;tert-butyl 4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-pyridin-2-ylpiperazine-1-carboxylate;tert-butyl 3-pyridin-2-ylpiperazine-1-carboxylate;2-chloro-8-fluoro-6,7-dimethoxyquinazolin-4-amine;(3R)-3-(ethylamino)-3-(4-fluorophenyl)propanoic acid;8-fluoro-6,7-dimethoxy-2-(2-pyridin-2-ylpiperazin-1-yl)quinazolin-4-amine;methane has a molecular weight of 2194.85 g/mol, XLogP of 16.08, 25 rotatable bonds, 9 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-pyridin-2-ylpiperazin-1-yl]-3-(ethylamino)-3-(4-fluorophenyl)propan-1-one;tert-butyl 4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-pyridin-2-ylpiperazine-1-carboxylate;tert-butyl 3-pyridin-2-ylpiperazine-1-carboxylate;2-chloro-8-fluoro-6,7-dimethoxyquinazolin-4-amine;(3R)-3-(ethylamino)-3-(4-fluorophenyl)propanoic acid;8-fluoro-6,7-dimethoxy-2-(2-pyridin-2-ylpiperazin-1-yl)quinazolin-4-amine;methane is sourced from PubChem (CID 157312486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).