(3R)-4-amino-3-fluoro-2-methylbutan-2-ol;1-[4-[7-(6-amino-3-fluoro-4-methyl-2-pyridinyl)-6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(3R)-4-[[7-(6-amino-3-fluoro-4-methyl-2-pyridinyl)-6-chloro-4-piperidin-1-ylquinazolin-2-yl]amino]-3-fluoro-2-methylbutan-2-ol;tert-butyl 4-[7-bromo-6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(7-bromo-2,6-dichloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;2-[[6-[6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazolin-7-yl]-5-fluoro-4-methyl-2-pyridinyl]carbamoyl]benzoic acid;2-(6-chloro-5-fluoro-4-methyl-2-pyridinyl)isoindole-1,3-dione;prop-2-enoic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C187H238B3Br2Cl8F10N37O28 — CID 159392441

IUPAC(3R)-4-amino-3-fluoro-2-methylbutan-2-ol;1-[4-[7-(6-amino-3-fluoro-4-methyl-2-pyridinyl)-6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(3R)-4-[[7-(6-amino-3-fluoro-4-methyl-2-pyridinyl)-6-chloro-4-piperidin-1-ylquinazolin-2-yl]amino]-3-fluoro-2-methylbutan-2-ol;tert-butyl 4-[7-bromo-6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(7-bromo-2,6-dichloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;2-[[6-[6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazolin-7-yl]-5-fluoro-4-methyl-2-pyridinyl]carbamoyl]benzoic acid;2-(6-chloro-5-fluoro-4-methyl-2-pyridinyl)isoindole-1,3-dione;prop-2-enoic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESC=CC(=O)N1CCN(c2nc(NC[C@@H](F)C(C)(C)O)nc3cc(-c4nc(N)cc(C)c4F)c(Cl)cc23)CC1.C=CC(=O)O.CC(C)(C)OC(=O)N1CCN(c2nc(Cl)nc3cc(Br)c(Cl)cc23)CC1.CC(C)(C)OC(=O)N1CCN(c2nc(NC[C@@H](F)C(C)(C)O)nc3cc(B4OC(C)(C)C(C)(C)O4)c(Cl)cc23)CC1.CC(C)(C)OC(=O)N1CCN(c2nc(NC[C@@H](F)C(C)(C)O)nc3cc(Br)c(Cl)cc23)CC1.CC(C)(O)[C@H](F)CN.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1cc(N)nc(-c2cc3nc(NC[C@@H](F)C(C)(C)O)nc(N4CCCCC4)c3cc2Cl)c1F.Cc1cc(N2C(=O)c3ccccc3C2=O)nc(Cl)c1F.Cc1cc(NC(=O)c2ccccc2C(=O)O)nc(-c2cc3nc(NC[C@@H](F)C(C)(C)O)nc(N4CCN(C(=O)OC(C)(C)C)CC4)c3cc2Cl)c1F
InChIInChI=1S/C36H40ClF2N7O6.C28H42BClFN5O5.C26H30ClF2N7O2.C24H29ClF2N6O.C22H30BrClFN5O3.C17H19BrCl2N4O2.C14H8ClFN2O2.C12H24B2O4.C5H12FNO.C3H4O2/c1-19-15-27(43-31(47)20-9-7-8-10-21(20)32(48)49)42-29(28(19)39)22-17-25-23(16-24(22)37)30(44-33(41-25)40-18-26(38)36(5,6)51)45-11-13-46(14-12-45)34(50)52-35(2,3)4;1-25(2,3)39-24(37)36-12-10-35(11-13-36)22-17-14-19(30)18(29-40-27(6,7)28(8,9)41-29)15-20(17)33-23(34-22)32-16-21(31)26(4,5)38;1-5-21(37)35-6-8-36(9-7-35)24-16-11-17(27)15(23-22(29)14(2)10-20(30)33-23)12-18(16)32-25(34-24)31-13-19(28)26(3,4)38;1-13-9-19(28)31-21(20(13)27)14-11-17-15(10-16(14)25)22(33-7-5-4-6-8-33)32-23(30-17)29-12-18(26)24(2,3)34;1-21(2,3)33-20(31)30-8-6-29(7-9-30)18-13-10-15(24)14(23)11-16(13)27-19(28-18)26-12-17(25)22(4,5)32;1-17(2,3)26-16(25)24-6-4-23(5-7-24)14-10-8-12(19)11(18)9-13(10)21-15(20)22-14;1-7-6-10(17-12(15)11(7)16)18-13(19)8-4-2-3-5-9(8)14(18)20;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-5(2,8)4(6)3-7;1-2-3(4)5/h7-10,15-17,26,51H,11-14,18H2,1-6H3,(H,48,49)(H,40,41,44)(H,42,43,47);14-15,21,38H,10-13,16H2,1-9H3,(H,32,33,34);5,10-12,19,38H,1,6-9,13H2,2-4H3,(H2,30,33)(H,31,32,34);9-11,18,34H,4-8,12H2,1-3H3,(H2,28,31)(H,29,30,32);10-11,17,32H,6-9,12H2,1-5H3,(H,26,27,28);8-9H,4-7H2,1-3H3;2-6H,1H3;1-8H3;4,8H,3,7H2,1-2H3;2H,1H2,(H,4,5)/t26-;21-;19-;18-;17-;;;;4-;/m11111...1./s1
InChIKeyLMHFDOLPHPBHLX-GXKBLLHPSA-N
MW4118.04 g/mol
LogP34.02
Rot. Bonds39

About (3R)-4-amino-3-fluoro-2-methylbutan-2-ol;1-[4-[7-(6-amino-3-fluoro-4-methyl-2-pyridinyl)-6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(3R)-4-[[7-(6-amino-3-fluoro-4-methyl-2-pyridinyl)-6-chloro-4-piperidin-1-ylquinazolin-2-yl]amino]-3-fluoro-2-methylbutan-2-ol;tert-butyl 4-[7-bromo-6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(7-bromo-2,6-dichloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;2-[[6-[6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazolin-7-yl]-5-fluoro-4-methyl-2-pyridinyl]carbamoyl]benzoic acid;2-(6-chloro-5-fluoro-4-methyl-2-pyridinyl)isoindole-1,3-dione;prop-2-enoic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

(3R)-4-amino-3-fluoro-2-methylbutan-2-ol;1-[4-[7-(6-amino-3-fluoro-4-methyl-2-pyridinyl)-6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(3R)-4-[[7-(6-amino-3-fluoro-4-methyl-2-pyridinyl)-6-chloro-4-piperidin-1-ylquinazolin-2-yl]amino]-3-fluoro-2-methylbutan-2-ol;tert-butyl 4-[7-bromo-6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(7-bromo-2,6-dichloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;2-[[6-[6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazolin-7-yl]-5-fluoro-4-methyl-2-pyridinyl]carbamoyl]benzoic acid;2-(6-chloro-5-fluoro-4-methyl-2-pyridinyl)isoindole-1,3-dione;prop-2-enoic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 159392441) has the molecular formula C187H238B3Br2Cl8F10N37O28 and a molecular weight of 4118.04 g/mol. Its IUPAC name is (3R)-4-amino-3-fluoro-2-methylbutan-2-ol;1-[4-[7-(6-amino-3-fluoro-4-methyl-2-pyridinyl)-6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(3R)-4-[[7-(6-amino-3-fluoro-4-methyl-2-pyridinyl)-6-chloro-4-piperidin-1-ylquinazolin-2-yl]amino]-3-fluoro-2-methylbutan-2-ol;tert-butyl 4-[7-bromo-6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(7-bromo-2,6-dichloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;2-[[6-[6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazolin-7-yl]-5-fluoro-4-methyl-2-pyridinyl]carbamoyl]benzoic acid;2-(6-chloro-5-fluoro-4-methyl-2-pyridinyl)isoindole-1,3-dione;prop-2-enoic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name(3R)-4-amino-3-fluoro-2-methylbutan-2-ol;1-[4-[7-(6-amino-3-fluoro-4-methyl-2-pyridinyl)-6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(3R)-4-[[7-(6-amino-3-fluoro-4-methyl-2-pyridinyl)-6-chloro-4-piperidin-1-ylquinazolin-2-yl]amino]-3-fluoro-2-methylbutan-2-ol;tert-butyl 4-[7-bromo-6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(7-bromo-2,6-dichloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;2-[[6-[6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazolin-7-yl]-5-fluoro-4-methyl-2-pyridinyl]carbamoyl]benzoic acid;2-(6-chloro-5-fluoro-4-methyl-2-pyridinyl)isoindole-1,3-dione;prop-2-enoic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID159392441
Molecular FormulaC187H238B3Br2Cl8F10N37O28
Molecular Weight4118.04 g/mol
Exact Mass4110.43
IUPAC Name(3R)-4-amino-3-fluoro-2-methylbutan-2-ol;1-[4-[7-(6-amino-3-fluoro-4-methyl-2-pyridinyl)-6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(3R)-4-[[7-(6-amino-3-fluoro-4-methyl-2-pyridinyl)-6-chloro-4-piperidin-1-ylquinazolin-2-yl]amino]-3-fluoro-2-methylbutan-2-ol;tert-butyl 4-[7-bromo-6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(7-bromo-2,6-dichloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;2-[[6-[6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazolin-7-yl]-5-fluoro-4-methyl-2-pyridinyl]carbamoyl]benzoic acid;2-(6-chloro-5-fluoro-4-methyl-2-pyridinyl)isoindole-1,3-dione;prop-2-enoic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESC=CC(=O)N1CCN(c2nc(NC[C@@H](F)C(C)(C)O)nc3cc(-c4nc(N)cc(C)c4F)c(Cl)cc23)CC1.C=CC(=O)O.CC(C)(C)OC(=O)N1CCN(c2nc(Cl)nc3cc(Br)c(Cl)cc23)CC1.CC(C)(C)OC(=O)N1CCN(c2nc(NC[C@@H](F)C(C)(C)O)nc3cc(B4OC(C)(C)C(C)(C)O4)c(Cl)cc23)CC1.CC(C)(C)OC(=O)N1CCN(c2nc(NC[C@@H](F)C(C)(C)O)nc3cc(Br)c(Cl)cc23)CC1.CC(C)(O)[C@H](F)CN.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1cc(N)nc(-c2cc3nc(NC[C@@H](F)C(C)(C)O)nc(N4CCCCC4)c3cc2Cl)c1F.Cc1cc(N2C(=O)c3ccccc3C2=O)nc(Cl)c1F.Cc1cc(NC(=O)c2ccccc2C(=O)O)nc(-c2cc3nc(NC[C@@H](F)C(C)(C)O)nc(N4CCN(C(=O)OC(C)(C)C)CC4)c3cc2Cl)c1F
InChIInChI=1S/C36H40ClF2N7O6.C28H42BClFN5O5.C26H30ClF2N7O2.C24H29ClF2N6O.C22H30BrClFN5O3.C17H19BrCl2N4O2.C14H8ClFN2O2.C12H24B2O4.C5H12FNO.C3H4O2/c1-19-15-27(43-31(47)20-9-7-8-10-21(20)32(48)49)42-29(28(19)39)22-17-25-23(16-24(22)37)30(44-33(41-25)40-18-26(38)36(5,6)51)45-11-13-46(14-12-45)34(50)52-35(2,3)4;1-25(2,3)39-24(37)36-12-10-35(11-13-36)22-17-14-19(30)18(29-40-27(6,7)28(8,9)41-29)15-20(17)33-23(34-22)32-16-21(31)26(4,5)38;1-5-21(37)35-6-8-36(9-7-35)24-16-11-17(27)15(23-22(29)14(2)10-20(30)33-23)12-18(16)32-25(34-24)31-13-19(28)26(3,4)38;1-13-9-19(28)31-21(20(13)27)14-11-17-15(10-16(14)25)22(33-7-5-4-6-8-33)32-23(30-17)29-12-18(26)24(2,3)34;1-21(2,3)33-20(31)30-8-6-29(7-9-30)18-13-10-15(24)14(23)11-16(13)27-19(28-18)26-12-17(25)22(4,5)32;1-17(2,3)26-16(25)24-6-4-23(5-7-24)14-10-8-12(19)11(18)9-13(10)21-15(20)22-14;1-7-6-10(17-12(15)11(7)16)18-13(19)8-4-2-3-5-9(8)14(18)20;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-5(2,8)4(6)3-7;1-2-3(4)5/h7-10,15-17,26,51H,11-14,18H2,1-6H3,(H,48,49)(H,40,41,44)(H,42,43,47);14-15,21,38H,10-13,16H2,1-9H3,(H,32,33,34);5,10-12,19,38H,1,6-9,13H2,2-4H3,(H2,30,33)(H,31,32,34);9-11,18,34H,4-8,12H2,1-3H3,(H2,28,31)(H,29,30,32);10-11,17,32H,6-9,12H2,1-5H3,(H,26,27,28);8-9H,4-7H2,1-3H3;2-6H,1H3;1-8H3;4,8H,3,7H2,1-2H3;2H,1H2,(H,4,5)/t26-;21-;19-;18-;17-;;;;4-;/m11111...1./s1
InChIKeyLMHFDOLPHPBHLX-GXKBLLHPSA-N
XLogP34.02
TPSA820.20 Ų
H-Bond Donors17
H-Bond Acceptors56
Rotatable Bonds39
Heavy Atoms275
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004118.04
LogP ≤ 534.02
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1056

Analyze (3R)-4-amino-3-fluoro-2-methylbutan-2-ol;1-[4-[7-(6-amino-3-fluoro-4-methyl-2-pyridinyl)-6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(3R)-4-[[7-(6-amino-3-fluoro-4-methyl-2-pyridinyl)-6-chloro-4-piperidin-1-ylquinazolin-2-yl]amino]-3-fluoro-2-methylbutan-2-ol;tert-butyl 4-[7-bromo-6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(7-bromo-2,6-dichloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;2-[[6-[6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazolin-7-yl]-5-fluoro-4-methyl-2-pyridinyl]carbamoyl]benzoic acid;2-(6-chloro-5-fluoro-4-methyl-2-pyridinyl)isoindole-1,3-dione;prop-2-enoic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-amino-3-fluoro-2-methylbutan-2-ol;1-[4-[7-(6-amino-3-fluoro-4-methyl-2-pyridinyl)-6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(3R)-4-[[7-(6-amino-3-fluoro-4-methyl-2-pyridinyl)-6-chloro-4-piperidin-1-ylquinazolin-2-yl]amino]-3-fluoro-2-methylbutan-2-ol;tert-butyl 4-[7-bromo-6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(7-bromo-2,6-dichloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;2-[[6-[6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazolin-7-yl]-5-fluoro-4-methyl-2-pyridinyl]carbamoyl]benzoic acid;2-(6-chloro-5-fluoro-4-methyl-2-pyridinyl)isoindole-1,3-dione;prop-2-enoic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of (3R)-4-amino-3-fluoro-2-methylbutan-2-ol;1-[4-[7-(6-amino-3-fluoro-4-methyl-2-pyridinyl)-6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(3R)-4-[[7-(6-amino-3-fluoro-4-methyl-2-pyridinyl)-6-chloro-4-piperidin-1-ylquinazolin-2-yl]amino]-3-fluoro-2-methylbutan-2-ol;tert-butyl 4-[7-bromo-6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(7-bromo-2,6-dichloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;2-[[6-[6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazolin-7-yl]-5-fluoro-4-methyl-2-pyridinyl]carbamoyl]benzoic acid;2-(6-chloro-5-fluoro-4-methyl-2-pyridinyl)isoindole-1,3-dione;prop-2-enoic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 159392441) is (3R)-4-amino-3-fluoro-2-methylbutan-2-ol;1-[4-[7-(6-amino-3-fluoro-4-methyl-2-pyridinyl)-6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(3R)-4-[[7-(6-amino-3-fluoro-4-methyl-2-pyridinyl)-6-chloro-4-piperidin-1-ylquinazolin-2-yl]amino]-3-fluoro-2-methylbutan-2-ol;tert-butyl 4-[7-bromo-6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(7-bromo-2,6-dichloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;2-[[6-[6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazolin-7-yl]-5-fluoro-4-methyl-2-pyridinyl]carbamoyl]benzoic acid;2-(6-chloro-5-fluoro-4-methyl-2-pyridinyl)isoindole-1,3-dione;prop-2-enoic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for (3R)-4-amino-3-fluoro-2-methylbutan-2-ol;1-[4-[7-(6-amino-3-fluoro-4-methyl-2-pyridinyl)-6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(3R)-4-[[7-(6-amino-3-fluoro-4-methyl-2-pyridinyl)-6-chloro-4-piperidin-1-ylquinazolin-2-yl]amino]-3-fluoro-2-methylbutan-2-ol;tert-butyl 4-[7-bromo-6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(7-bromo-2,6-dichloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;2-[[6-[6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazolin-7-yl]-5-fluoro-4-methyl-2-pyridinyl]carbamoyl]benzoic acid;2-(6-chloro-5-fluoro-4-methyl-2-pyridinyl)isoindole-1,3-dione;prop-2-enoic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for (3R)-4-amino-3-fluoro-2-methylbutan-2-ol;1-[4-[7-(6-amino-3-fluoro-4-methyl-2-pyridinyl)-6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(3R)-4-[[7-(6-amino-3-fluoro-4-methyl-2-pyridinyl)-6-chloro-4-piperidin-1-ylquinazolin-2-yl]amino]-3-fluoro-2-methylbutan-2-ol;tert-butyl 4-[7-bromo-6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(7-bromo-2,6-dichloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;2-[[6-[6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazolin-7-yl]-5-fluoro-4-methyl-2-pyridinyl]carbamoyl]benzoic acid;2-(6-chloro-5-fluoro-4-methyl-2-pyridinyl)isoindole-1,3-dione;prop-2-enoic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is C=CC(=O)N1CCN(c2nc(NC[C@@H](F)C(C)(C)O)nc3cc(-c4nc(N)cc(C)c4F)c(Cl)cc23)CC1.C=CC(=O)O.CC(C)(C)OC(=O)N1CCN(c2nc(Cl)nc3cc(Br)c(Cl)cc23)CC1.CC(C)(C)OC(=O)N1CCN(c2nc(NC[C@@H](F)C(C)(C)O)nc3cc(B4OC(C)(C)C(C)(C)O4)c(Cl)cc23)CC1.CC(C)(C)OC(=O)N1CCN(c2nc(NC[C@@H](F)C(C)(C)O)nc3cc(Br)c(Cl)cc23)CC1.CC(C)(O)[C@H](F)CN.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1cc(N)nc(-c2cc3nc(NC[C@@H](F)C(C)(C)O)nc(N4CCCCC4)c3cc2Cl)c1F.Cc1cc(N2C(=O)c3ccccc3C2=O)nc(Cl)c1F.Cc1cc(NC(=O)c2ccccc2C(=O)O)nc(-c2cc3nc(NC[C@@H](F)C(C)(C)O)nc(N4CCN(C(=O)OC(C)(C)C)CC4)c3cc2Cl)c1F.
What is the InChIKey of (3R)-4-amino-3-fluoro-2-methylbutan-2-ol;1-[4-[7-(6-amino-3-fluoro-4-methyl-2-pyridinyl)-6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(3R)-4-[[7-(6-amino-3-fluoro-4-methyl-2-pyridinyl)-6-chloro-4-piperidin-1-ylquinazolin-2-yl]amino]-3-fluoro-2-methylbutan-2-ol;tert-butyl 4-[7-bromo-6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(7-bromo-2,6-dichloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;2-[[6-[6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazolin-7-yl]-5-fluoro-4-methyl-2-pyridinyl]carbamoyl]benzoic acid;2-(6-chloro-5-fluoro-4-methyl-2-pyridinyl)isoindole-1,3-dione;prop-2-enoic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is LMHFDOLPHPBHLX-GXKBLLHPSA-N. The full InChI is InChI=1S/C36H40ClF2N7O6.C28H42BClFN5O5.C26H30ClF2N7O2.C24H29ClF2N6O.C22H30BrClFN5O3.C17H19BrCl2N4O2.C14H8ClFN2O2.C12H24B2O4.C5H12FNO.C3H4O2/c1-19-15-27(43-31(47)20-9-7-8-10-21(20)32(48)49)42-29(28(19)39)22-17-25-23(16-24(22)37)30(44-33(41-25)40-18-26(38)36(5,6)51)45-11-13-46(14-12-45)34(50)52-35(2,3)4;1-25(2,3)39-24(37)36-12-10-35(11-13-36)22-17-14-19(30)18(29-40-27(6,7)28(8,9)41-29)15-20(17)33-23(34-22)32-16-21(31)26(4,5)38;1-5-21(37)35-6-8-36(9-7-35)24-16-11-17(27)15(23-22(29)14(2)10-20(30)33-23)12-18(16)32-25(34-24)31-13-19(28)26(3,4)38;1-13-9-19(28)31-21(20(13)27)14-11-17-15(10-16(14)25)22(33-7-5-4-6-8-33)32-23(30-17)29-12-18(26)24(2,3)34;1-21(2,3)33-20(31)30-8-6-29(7-9-30)18-13-10-15(24)14(23)11-16(13)27-19(28-18)26-12-17(25)22(4,5)32;1-17(2,3)26-16(25)24-6-4-23(5-7-24)14-10-8-12(19)11(18)9-13(10)21-15(20)22-14;1-7-6-10(17-12(15)11(7)16)18-13(19)8-4-2-3-5-9(8)14(18)20;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-5(2,8)4(6)3-7;1-2-3(4)5/h7-10,15-17,26,51H,11-14,18H2,1-6H3,(H,48,49)(H,40,41,44)(H,42,43,47);14-15,21,38H,10-13,16H2,1-9H3,(H,32,33,34);5,10-12,19,38H,1,6-9,13H2,2-4H3,(H2,30,33)(H,31,32,34);9-11,18,34H,4-8,12H2,1-3H3,(H2,28,31)(H,29,30,32);10-11,17,32H,6-9,12H2,1-5H3,(H,26,27,28);8-9H,4-7H2,1-3H3;2-6H,1H3;1-8H3;4,8H,3,7H2,1-2H3;2H,1H2,(H,4,5)/t26-;21-;19-;18-;17-;;;;4-;/m11111...1./s1.
What are the key properties of (3R)-4-amino-3-fluoro-2-methylbutan-2-ol;1-[4-[7-(6-amino-3-fluoro-4-methyl-2-pyridinyl)-6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(3R)-4-[[7-(6-amino-3-fluoro-4-methyl-2-pyridinyl)-6-chloro-4-piperidin-1-ylquinazolin-2-yl]amino]-3-fluoro-2-methylbutan-2-ol;tert-butyl 4-[7-bromo-6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(7-bromo-2,6-dichloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;2-[[6-[6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazolin-7-yl]-5-fluoro-4-methyl-2-pyridinyl]carbamoyl]benzoic acid;2-(6-chloro-5-fluoro-4-methyl-2-pyridinyl)isoindole-1,3-dione;prop-2-enoic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
(3R)-4-amino-3-fluoro-2-methylbutan-2-ol;1-[4-[7-(6-amino-3-fluoro-4-methyl-2-pyridinyl)-6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(3R)-4-[[7-(6-amino-3-fluoro-4-methyl-2-pyridinyl)-6-chloro-4-piperidin-1-ylquinazolin-2-yl]amino]-3-fluoro-2-methylbutan-2-ol;tert-butyl 4-[7-bromo-6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(7-bromo-2,6-dichloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;2-[[6-[6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazolin-7-yl]-5-fluoro-4-methyl-2-pyridinyl]carbamoyl]benzoic acid;2-(6-chloro-5-fluoro-4-methyl-2-pyridinyl)isoindole-1,3-dione;prop-2-enoic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 4118.04 g/mol, XLogP of 34.02, 39 rotatable bonds, 17 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-amino-3-fluoro-2-methylbutan-2-ol;1-[4-[7-(6-amino-3-fluoro-4-methyl-2-pyridinyl)-6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(3R)-4-[[7-(6-amino-3-fluoro-4-methyl-2-pyridinyl)-6-chloro-4-piperidin-1-ylquinazolin-2-yl]amino]-3-fluoro-2-methylbutan-2-ol;tert-butyl 4-[7-bromo-6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(7-bromo-2,6-dichloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-yl]piperazine-1-carboxylate;2-[[6-[6-chloro-2-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazolin-7-yl]-5-fluoro-4-methyl-2-pyridinyl]carbamoyl]benzoic acid;2-(6-chloro-5-fluoro-4-methyl-2-pyridinyl)isoindole-1,3-dione;prop-2-enoic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 159392441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).