lithium;alumane;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-bromo-2-methoxyethane;tert-butyl 4-[6-chloro-2-fluoro-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-methoxypyrrolidine-1,2-dicarboxylate;6-[6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;hydride;bis([(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methanol);methyl (2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidine-2-carboxylate;methyl (2S,4R)-4-methoxypyrrolidine-2-carboxylate;prop-2-enoyl chloride;hydrochloride

C179H260AlBrCl6F13LiN30O39 — CID 159790553

IUPAClithium;alumane;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-bromo-2-methoxyethane;tert-butyl 4-[6-chloro-2-fluoro-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-methoxypyrrolidine-1,2-dicarboxylate;6-[6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;hydride;bis([(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methanol);methyl (2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidine-2-carboxylate;methyl (2S,4R)-4-methoxypyrrolidine-2-carboxylate;prop-2-enoyl chloride;hydrochloride
SMILESC=CC(=O)Cl.C=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](OC)CN3CCOC)nc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CC1.COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C.COC(=O)[C@@H]1C[C@@H](OC)CN1.COC(=O)[C@@H]1C[C@@H](OC)CN1C(=O)OC(C)(C)C.COCCBr.COCCN1C[C@H](OC)C[C@H]1C(=O)OC.COCCN1C[C@H](OC)C[C@H]1CO.COCCN1C[C@H](OC)C[C@H]1CO.COCCN1C[C@H](OC)C[C@H]1COc1nc(N2CCCCC2)c2cc(Cl)c(-c3nc(N)ccc3C(F)(F)F)cc2n1.COCCN1C[C@H](OC)C[C@H]1COc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3nc(C)ccc3C(F)(F)F)cc2n1.Cc1ccc(C(F)(F)F)c(-c2cc3nc(F)nc(N4CCN(C(=O)OC(C)(C)C)CC4)c3cc2Cl)n1.Cl.[AlH3].[H-].[Li+]
InChIInChI=1S/C33H42ClF3N6O5.C30H35ClF3N7O4.C28H34ClF3N6O3.C24H24ClF4N5O2.C12H21NO5.C11H19NO5.C10H19NO4.2C9H19NO3.C7H13NO3.C3H7BrO.C3H3ClO.Al.ClH.Li.4H/c1-20-7-8-25(33(35,36)37)28(38-20)23-17-27-24(16-26(23)34)29(41-9-11-42(12-10-41)31(44)48-32(2,3)4)40-30(39-27)47-19-21-15-22(46-6)18-43(21)13-14-45-5;1-4-26(42)39-7-9-40(10-8-39)28-21-14-23(31)20(27-22(30(32,33)34)5-6-25(35)37-27)15-24(21)36-29(38-28)45-17-18-13-19(44-3)16-41(18)11-12-43-2;1-39-11-10-38-15-18(40-2)12-17(38)16-41-27-34-23-14-19(25-21(28(30,31)32)6-7-24(33)35-25)22(29)13-20(23)26(36-27)37-8-4-3-5-9-37;1-13-5-6-16(24(27,28)29)19(30-13)14-12-18-15(11-17(14)25)20(32-21(26)31-18)33-7-9-34(10-8-33)22(35)36-23(2,3)4;1-12(2,3)18-11(15)13-7-8(16-4)6-9(13)10(14)17-5;1-11(2,3)17-10(15)12-6-7(13)5-8(12)9(14)16-4;1-13-5-4-11-7-8(14-2)6-9(11)10(12)15-3;2*1-12-4-3-10-6-9(13-2)5-8(10)7-11;1-10-5-3-6(8-4-5)7(9)11-2;1-5-3-2-4;1-2-3(4)5;;;;;;;/h7-8,16-17,21-22H,9-15,18-19H2,1-6H3;4-6,14-15,18-19H,1,7-13,16-17H2,2-3H3,(H2,35,37);6-7,13-14,17-18H,3-5,8-12,15-16H2,1-2H3,(H2,33,35);5-6,11-12H,7-10H2,1-4H3;8-9H,6-7H2,1-5H3;7-8,13H,5-6H2,1-4H3;8-9H,4-7H2,1-3H3;2*8-9,11H,3-7H2,1-2H3;5-6,8H,3-4H2,1-2H3;2-3H2,1H3;2H,1H2;;1H;;;;;/q;;;;;;;;;;;;;;+1;;;;-1/t21-,22+;18-,19+;17-,18+;;8-,9+;7-,8+;3*8-,9+;5-,6+;;;;;;;;;/m000.111001........./s1
InChIKeyXIAMHKYZXMFQGC-VDCQZONSSA-N
MW4029.74 g/mol
LogP19.55
Rot. Bonds53

About lithium;alumane;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-bromo-2-methoxyethane;tert-butyl 4-[6-chloro-2-fluoro-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-methoxypyrrolidine-1,2-dicarboxylate;6-[6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;hydride;bis([(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methanol);methyl (2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidine-2-carboxylate;methyl (2S,4R)-4-methoxypyrrolidine-2-carboxylate;prop-2-enoyl chloride;hydrochloride

lithium;alumane;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-bromo-2-methoxyethane;tert-butyl 4-[6-chloro-2-fluoro-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-methoxypyrrolidine-1,2-dicarboxylate;6-[6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;hydride;bis([(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methanol);methyl (2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidine-2-carboxylate;methyl (2S,4R)-4-methoxypyrrolidine-2-carboxylate;prop-2-enoyl chloride;hydrochloride (PubChem CID 159790553) has the molecular formula C179H260AlBrCl6F13LiN30O39 and a molecular weight of 4029.74 g/mol. Its IUPAC name is lithium;alumane;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-bromo-2-methoxyethane;tert-butyl 4-[6-chloro-2-fluoro-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-methoxypyrrolidine-1,2-dicarboxylate;6-[6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;hydride;bis([(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methanol);methyl (2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidine-2-carboxylate;methyl (2S,4R)-4-methoxypyrrolidine-2-carboxylate;prop-2-enoyl chloride;hydrochloride.

Molecular Properties

Compound Namelithium;alumane;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-bromo-2-methoxyethane;tert-butyl 4-[6-chloro-2-fluoro-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-methoxypyrrolidine-1,2-dicarboxylate;6-[6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;hydride;bis([(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methanol);methyl (2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidine-2-carboxylate;methyl (2S,4R)-4-methoxypyrrolidine-2-carboxylate;prop-2-enoyl chloride;hydrochloride
PubChem CID159790553
Molecular FormulaC179H260AlBrCl6F13LiN30O39
Molecular Weight4029.74 g/mol
Exact Mass4023.64
IUPAC Namelithium;alumane;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-bromo-2-methoxyethane;tert-butyl 4-[6-chloro-2-fluoro-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-methoxypyrrolidine-1,2-dicarboxylate;6-[6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;hydride;bis([(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methanol);methyl (2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidine-2-carboxylate;methyl (2S,4R)-4-methoxypyrrolidine-2-carboxylate;prop-2-enoyl chloride;hydrochloride
SMILESC=CC(=O)Cl.C=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](OC)CN3CCOC)nc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CC1.COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C.COC(=O)[C@@H]1C[C@@H](OC)CN1.COC(=O)[C@@H]1C[C@@H](OC)CN1C(=O)OC(C)(C)C.COCCBr.COCCN1C[C@H](OC)C[C@H]1C(=O)OC.COCCN1C[C@H](OC)C[C@H]1CO.COCCN1C[C@H](OC)C[C@H]1CO.COCCN1C[C@H](OC)C[C@H]1COc1nc(N2CCCCC2)c2cc(Cl)c(-c3nc(N)ccc3C(F)(F)F)cc2n1.COCCN1C[C@H](OC)C[C@H]1COc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3nc(C)ccc3C(F)(F)F)cc2n1.Cc1ccc(C(F)(F)F)c(-c2cc3nc(F)nc(N4CCN(C(=O)OC(C)(C)C)CC4)c3cc2Cl)n1.Cl.[AlH3].[H-].[Li+]
InChIInChI=1S/C33H42ClF3N6O5.C30H35ClF3N7O4.C28H34ClF3N6O3.C24H24ClF4N5O2.C12H21NO5.C11H19NO5.C10H19NO4.2C9H19NO3.C7H13NO3.C3H7BrO.C3H3ClO.Al.ClH.Li.4H/c1-20-7-8-25(33(35,36)37)28(38-20)23-17-27-24(16-26(23)34)29(41-9-11-42(12-10-41)31(44)48-32(2,3)4)40-30(39-27)47-19-21-15-22(46-6)18-43(21)13-14-45-5;1-4-26(42)39-7-9-40(10-8-39)28-21-14-23(31)20(27-22(30(32,33)34)5-6-25(35)37-27)15-24(21)36-29(38-28)45-17-18-13-19(44-3)16-41(18)11-12-43-2;1-39-11-10-38-15-18(40-2)12-17(38)16-41-27-34-23-14-19(25-21(28(30,31)32)6-7-24(33)35-25)22(29)13-20(23)26(36-27)37-8-4-3-5-9-37;1-13-5-6-16(24(27,28)29)19(30-13)14-12-18-15(11-17(14)25)20(32-21(26)31-18)33-7-9-34(10-8-33)22(35)36-23(2,3)4;1-12(2,3)18-11(15)13-7-8(16-4)6-9(13)10(14)17-5;1-11(2,3)17-10(15)12-6-7(13)5-8(12)9(14)16-4;1-13-5-4-11-7-8(14-2)6-9(11)10(12)15-3;2*1-12-4-3-10-6-9(13-2)5-8(10)7-11;1-10-5-3-6(8-4-5)7(9)11-2;1-5-3-2-4;1-2-3(4)5;;;;;;;/h7-8,16-17,21-22H,9-15,18-19H2,1-6H3;4-6,14-15,18-19H,1,7-13,16-17H2,2-3H3,(H2,35,37);6-7,13-14,17-18H,3-5,8-12,15-16H2,1-2H3,(H2,33,35);5-6,11-12H,7-10H2,1-4H3;8-9H,6-7H2,1-5H3;7-8,13H,5-6H2,1-4H3;8-9H,4-7H2,1-3H3;2*8-9,11H,3-7H2,1-2H3;5-6,8H,3-4H2,1-2H3;2-3H2,1H3;2H,1H2;;1H;;;;;/q;;;;;;;;;;;;;;+1;;;;-1/t21-,22+;18-,19+;17-,18+;;8-,9+;7-,8+;3*8-,9+;5-,6+;;;;;;;;;/m000.111001........./s1
InChIKeyXIAMHKYZXMFQGC-VDCQZONSSA-N
XLogP19.55
TPSA738.72 Ų
H-Bond Donors6
H-Bond Acceptors64
Rotatable Bonds53
Heavy Atoms270
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004029.74
LogP ≤ 519.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1064

Analyze lithium;alumane;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-bromo-2-methoxyethane;tert-butyl 4-[6-chloro-2-fluoro-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-methoxypyrrolidine-1,2-dicarboxylate;6-[6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;hydride;bis([(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methanol);methyl (2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidine-2-carboxylate;methyl (2S,4R)-4-methoxypyrrolidine-2-carboxylate;prop-2-enoyl chloride;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of lithium;alumane;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-bromo-2-methoxyethane;tert-butyl 4-[6-chloro-2-fluoro-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-methoxypyrrolidine-1,2-dicarboxylate;6-[6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;hydride;bis([(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methanol);methyl (2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidine-2-carboxylate;methyl (2S,4R)-4-methoxypyrrolidine-2-carboxylate;prop-2-enoyl chloride;hydrochloride?
The IUPAC name of lithium;alumane;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-bromo-2-methoxyethane;tert-butyl 4-[6-chloro-2-fluoro-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-methoxypyrrolidine-1,2-dicarboxylate;6-[6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;hydride;bis([(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methanol);methyl (2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidine-2-carboxylate;methyl (2S,4R)-4-methoxypyrrolidine-2-carboxylate;prop-2-enoyl chloride;hydrochloride (CID 159790553) is lithium;alumane;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-bromo-2-methoxyethane;tert-butyl 4-[6-chloro-2-fluoro-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-methoxypyrrolidine-1,2-dicarboxylate;6-[6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;hydride;bis([(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methanol);methyl (2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidine-2-carboxylate;methyl (2S,4R)-4-methoxypyrrolidine-2-carboxylate;prop-2-enoyl chloride;hydrochloride.
What is the SMILES notation for lithium;alumane;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-bromo-2-methoxyethane;tert-butyl 4-[6-chloro-2-fluoro-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-methoxypyrrolidine-1,2-dicarboxylate;6-[6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;hydride;bis([(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methanol);methyl (2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidine-2-carboxylate;methyl (2S,4R)-4-methoxypyrrolidine-2-carboxylate;prop-2-enoyl chloride;hydrochloride?
The canonical SMILES for lithium;alumane;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-bromo-2-methoxyethane;tert-butyl 4-[6-chloro-2-fluoro-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-methoxypyrrolidine-1,2-dicarboxylate;6-[6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;hydride;bis([(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methanol);methyl (2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidine-2-carboxylate;methyl (2S,4R)-4-methoxypyrrolidine-2-carboxylate;prop-2-enoyl chloride;hydrochloride is C=CC(=O)Cl.C=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](OC)CN3CCOC)nc3cc(-c4nc(N)ccc4C(F)(F)F)c(Cl)cc23)CC1.COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C.COC(=O)[C@@H]1C[C@@H](OC)CN1.COC(=O)[C@@H]1C[C@@H](OC)CN1C(=O)OC(C)(C)C.COCCBr.COCCN1C[C@H](OC)C[C@H]1C(=O)OC.COCCN1C[C@H](OC)C[C@H]1CO.COCCN1C[C@H](OC)C[C@H]1CO.COCCN1C[C@H](OC)C[C@H]1COc1nc(N2CCCCC2)c2cc(Cl)c(-c3nc(N)ccc3C(F)(F)F)cc2n1.COCCN1C[C@H](OC)C[C@H]1COc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3nc(C)ccc3C(F)(F)F)cc2n1.Cc1ccc(C(F)(F)F)c(-c2cc3nc(F)nc(N4CCN(C(=O)OC(C)(C)C)CC4)c3cc2Cl)n1.Cl.[AlH3].[H-].[Li+].
What is the InChIKey of lithium;alumane;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-bromo-2-methoxyethane;tert-butyl 4-[6-chloro-2-fluoro-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-methoxypyrrolidine-1,2-dicarboxylate;6-[6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;hydride;bis([(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methanol);methyl (2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidine-2-carboxylate;methyl (2S,4R)-4-methoxypyrrolidine-2-carboxylate;prop-2-enoyl chloride;hydrochloride?
The InChIKey is XIAMHKYZXMFQGC-VDCQZONSSA-N. The full InChI is InChI=1S/C33H42ClF3N6O5.C30H35ClF3N7O4.C28H34ClF3N6O3.C24H24ClF4N5O2.C12H21NO5.C11H19NO5.C10H19NO4.2C9H19NO3.C7H13NO3.C3H7BrO.C3H3ClO.Al.ClH.Li.4H/c1-20-7-8-25(33(35,36)37)28(38-20)23-17-27-24(16-26(23)34)29(41-9-11-42(12-10-41)31(44)48-32(2,3)4)40-30(39-27)47-19-21-15-22(46-6)18-43(21)13-14-45-5;1-4-26(42)39-7-9-40(10-8-39)28-21-14-23(31)20(27-22(30(32,33)34)5-6-25(35)37-27)15-24(21)36-29(38-28)45-17-18-13-19(44-3)16-41(18)11-12-43-2;1-39-11-10-38-15-18(40-2)12-17(38)16-41-27-34-23-14-19(25-21(28(30,31)32)6-7-24(33)35-25)22(29)13-20(23)26(36-27)37-8-4-3-5-9-37;1-13-5-6-16(24(27,28)29)19(30-13)14-12-18-15(11-17(14)25)20(32-21(26)31-18)33-7-9-34(10-8-33)22(35)36-23(2,3)4;1-12(2,3)18-11(15)13-7-8(16-4)6-9(13)10(14)17-5;1-11(2,3)17-10(15)12-6-7(13)5-8(12)9(14)16-4;1-13-5-4-11-7-8(14-2)6-9(11)10(12)15-3;2*1-12-4-3-10-6-9(13-2)5-8(10)7-11;1-10-5-3-6(8-4-5)7(9)11-2;1-5-3-2-4;1-2-3(4)5;;;;;;;/h7-8,16-17,21-22H,9-15,18-19H2,1-6H3;4-6,14-15,18-19H,1,7-13,16-17H2,2-3H3,(H2,35,37);6-7,13-14,17-18H,3-5,8-12,15-16H2,1-2H3,(H2,33,35);5-6,11-12H,7-10H2,1-4H3;8-9H,6-7H2,1-5H3;7-8,13H,5-6H2,1-4H3;8-9H,4-7H2,1-3H3;2*8-9,11H,3-7H2,1-2H3;5-6,8H,3-4H2,1-2H3;2-3H2,1H3;2H,1H2;;1H;;;;;/q;;;;;;;;;;;;;;+1;;;;-1/t21-,22+;18-,19+;17-,18+;;8-,9+;7-,8+;3*8-,9+;5-,6+;;;;;;;;;/m000.111001........./s1.
What are the key properties of lithium;alumane;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-bromo-2-methoxyethane;tert-butyl 4-[6-chloro-2-fluoro-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-methoxypyrrolidine-1,2-dicarboxylate;6-[6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;hydride;bis([(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methanol);methyl (2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidine-2-carboxylate;methyl (2S,4R)-4-methoxypyrrolidine-2-carboxylate;prop-2-enoyl chloride;hydrochloride?
lithium;alumane;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-bromo-2-methoxyethane;tert-butyl 4-[6-chloro-2-fluoro-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-methoxypyrrolidine-1,2-dicarboxylate;6-[6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;hydride;bis([(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methanol);methyl (2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidine-2-carboxylate;methyl (2S,4R)-4-methoxypyrrolidine-2-carboxylate;prop-2-enoyl chloride;hydrochloride has a molecular weight of 4029.74 g/mol, XLogP of 19.55, 53 rotatable bonds, 6 hydrogen bond donors, and 64 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;alumane;1-[4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-bromo-2-methoxyethane;tert-butyl 4-[6-chloro-2-fluoro-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-7-[6-methyl-3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-methoxypyrrolidine-1,2-dicarboxylate;6-[6-chloro-2-[[(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methoxy]-4-piperidin-1-ylquinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine;hydride;bis([(2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidin-2-yl]methanol);methyl (2S,4R)-4-methoxy-1-(2-methoxyethyl)pyrrolidine-2-carboxylate;methyl (2S,4R)-4-methoxypyrrolidine-2-carboxylate;prop-2-enoyl chloride;hydrochloride is sourced from PubChem (CID 159790553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).