acetic acid;6-bromo-2-cyclopropyl-3H-quinazolin-4-one;(3R)-1-(6-bromo-2-cyclopropylquinazolin-4-yl)-N-(2-methoxyphenyl)pyrrolidin-3-amine;1-bromo-2-methoxybenzene;tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl N-[(3R)-1-(6-bromo-2-cyclopropylquinazolin-4-yl)pyrrolidin-3-yl]-N-(2-methoxyphenyl)carbamate;tert-butyl N-[(3R)-1-[2-cyclopropyl-6-[methyl(propyl)amino]quinazolin-4-yl]pyrrolidin-3-yl]-N-(2-methoxyphenyl)carbamate;tert-butyl (3S)-3-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-[[2-cyclopropyl-4-[(3R)-3-(2-methoxyanilino)pyrrolidin-1-yl]quinazolin-6-yl]-methylamino]ethanol;methane;(3S)-3-[(2-methoxyphenyl)methyl]pyrrolidine;palladium

C176H232Br4N24O26Pd — CID 158472288

IUPACacetic acid;6-bromo-2-cyclopropyl-3H-quinazolin-4-one;(3R)-1-(6-bromo-2-cyclopropylquinazolin-4-yl)-N-(2-methoxyphenyl)pyrrolidin-3-amine;1-bromo-2-methoxybenzene;tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl N-[(3R)-1-(6-bromo-2-cyclopropylquinazolin-4-yl)pyrrolidin-3-yl]-N-(2-methoxyphenyl)carbamate;tert-butyl N-[(3R)-1-[2-cyclopropyl-6-[methyl(propyl)amino]quinazolin-4-yl]pyrrolidin-3-yl]-N-(2-methoxyphenyl)carbamate;tert-butyl (3S)-3-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-[[2-cyclopropyl-4-[(3R)-3-(2-methoxyanilino)pyrrolidin-1-yl]quinazolin-6-yl]-methylamino]ethanol;methane;(3S)-3-[(2-methoxyphenyl)methyl]pyrrolidine;palladium
SMILESC.CC(=O)O.CC(=O)O.CC(C)(C)OC(=O)N1CC[C@H](N)C1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCCN(C)c1ccc2nc(C3CC3)nc(N3CC[C@@H](N(C(=O)OC(C)(C)C)c4ccccc4OC)C3)c2c1.COc1ccccc1Br.COc1ccccc1C[C@H]1CCN(C(=O)OC(C)(C)C)C1.COc1ccccc1C[C@H]1CCNC1.COc1ccccc1N(C(=O)OC(C)(C)C)[C@@H]1CCN(c2nc(C3CC3)nc3ccc(Br)cc23)C1.COc1ccccc1N[C@@H]1CCN(c2nc(C3CC3)nc3ccc(Br)cc23)C1.COc1ccccc1N[C@@H]1CCN(c2nc(C3CC3)nc3ccc(N(C)CCO)cc23)C1.O=c1[nH]c(C2CC2)nc2ccc(Br)cc12.[Pd]
InChIInChI=1S/C31H41N5O3.C27H31BrN4O3.C25H31N5O2.C22H23BrN4O.C17H25NO3.C12H17NO.C11H9BrN2O.C10H18O5.C9H18N2O2.C7H7BrO.2C2H4O2.CH4.Pd/c1-7-17-34(5)22-14-15-25-24(19-22)29(33-28(32-25)21-12-13-21)35-18-16-23(20-35)36(30(37)39-31(2,3)4)26-10-8-9-11-27(26)38-6;1-27(2,3)35-26(33)32(22-7-5-6-8-23(22)34-4)19-13-14-31(16-19)25-20-15-18(28)11-12-21(20)29-24(30-25)17-9-10-17;1-29(13-14-31)19-9-10-21-20(15-19)25(28-24(27-21)17-7-8-17)30-12-11-18(16-30)26-22-5-3-4-6-23(22)32-2;1-28-20-5-3-2-4-19(20)24-16-10-11-27(13-16)22-17-12-15(23)8-9-18(17)25-21(26-22)14-6-7-14;1-17(2,3)21-16(19)18-10-9-13(12-18)11-14-7-5-6-8-15(14)20-4;1-14-12-5-3-2-4-11(12)8-10-6-7-13-9-10;12-7-3-4-9-8(5-7)11(15)14-10(13-9)6-1-2-6;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-9(2,3)13-8(12)11-5-4-7(10)6-11;1-9-7-5-3-2-4-6(7)8;2*1-2(3)4;;/h8-11,14-15,19,21,23H,7,12-13,16-18,20H2,1-6H3;5-8,11-12,15,17,19H,9-10,13-14,16H2,1-4H3;3-6,9-10,15,17-18,26,31H,7-8,11-14,16H2,1-2H3;2-5,8-9,12,14,16,24H,6-7,10-11,13H2,1H3;5-8,13H,9-12H2,1-4H3;2-5,10,13H,6-9H2,1H3;3-6H,1-2H2,(H,13,14,15);1-6H3;7H,4-6,10H2,1-3H3;2-5H,1H3;2*1H3,(H,3,4);1H4;/t23-;19-;18-;16-;13-;10-;;;7-;;;;;/m111111..0...../s1
InChIKeyLYQITEYIERLBNY-HQSKTRAHSA-N
MW3525.97 g/mol
LogP36.29
Rot. Bonds34

About acetic acid;6-bromo-2-cyclopropyl-3H-quinazolin-4-one;(3R)-1-(6-bromo-2-cyclopropylquinazolin-4-yl)-N-(2-methoxyphenyl)pyrrolidin-3-amine;1-bromo-2-methoxybenzene;tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl N-[(3R)-1-(6-bromo-2-cyclopropylquinazolin-4-yl)pyrrolidin-3-yl]-N-(2-methoxyphenyl)carbamate;tert-butyl N-[(3R)-1-[2-cyclopropyl-6-[methyl(propyl)amino]quinazolin-4-yl]pyrrolidin-3-yl]-N-(2-methoxyphenyl)carbamate;tert-butyl (3S)-3-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-[[2-cyclopropyl-4-[(3R)-3-(2-methoxyanilino)pyrrolidin-1-yl]quinazolin-6-yl]-methylamino]ethanol;methane;(3S)-3-[(2-methoxyphenyl)methyl]pyrrolidine;palladium

acetic acid;6-bromo-2-cyclopropyl-3H-quinazolin-4-one;(3R)-1-(6-bromo-2-cyclopropylquinazolin-4-yl)-N-(2-methoxyphenyl)pyrrolidin-3-amine;1-bromo-2-methoxybenzene;tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl N-[(3R)-1-(6-bromo-2-cyclopropylquinazolin-4-yl)pyrrolidin-3-yl]-N-(2-methoxyphenyl)carbamate;tert-butyl N-[(3R)-1-[2-cyclopropyl-6-[methyl(propyl)amino]quinazolin-4-yl]pyrrolidin-3-yl]-N-(2-methoxyphenyl)carbamate;tert-butyl (3S)-3-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-[[2-cyclopropyl-4-[(3R)-3-(2-methoxyanilino)pyrrolidin-1-yl]quinazolin-6-yl]-methylamino]ethanol;methane;(3S)-3-[(2-methoxyphenyl)methyl]pyrrolidine;palladium (PubChem CID 158472288) has the molecular formula C176H232Br4N24O26Pd and a molecular weight of 3525.97 g/mol. Its IUPAC name is acetic acid;6-bromo-2-cyclopropyl-3H-quinazolin-4-one;(3R)-1-(6-bromo-2-cyclopropylquinazolin-4-yl)-N-(2-methoxyphenyl)pyrrolidin-3-amine;1-bromo-2-methoxybenzene;tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl N-[(3R)-1-(6-bromo-2-cyclopropylquinazolin-4-yl)pyrrolidin-3-yl]-N-(2-methoxyphenyl)carbamate;tert-butyl N-[(3R)-1-[2-cyclopropyl-6-[methyl(propyl)amino]quinazolin-4-yl]pyrrolidin-3-yl]-N-(2-methoxyphenyl)carbamate;tert-butyl (3S)-3-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-[[2-cyclopropyl-4-[(3R)-3-(2-methoxyanilino)pyrrolidin-1-yl]quinazolin-6-yl]-methylamino]ethanol;methane;(3S)-3-[(2-methoxyphenyl)methyl]pyrrolidine;palladium.

Molecular Properties

Compound Nameacetic acid;6-bromo-2-cyclopropyl-3H-quinazolin-4-one;(3R)-1-(6-bromo-2-cyclopropylquinazolin-4-yl)-N-(2-methoxyphenyl)pyrrolidin-3-amine;1-bromo-2-methoxybenzene;tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl N-[(3R)-1-(6-bromo-2-cyclopropylquinazolin-4-yl)pyrrolidin-3-yl]-N-(2-methoxyphenyl)carbamate;tert-butyl N-[(3R)-1-[2-cyclopropyl-6-[methyl(propyl)amino]quinazolin-4-yl]pyrrolidin-3-yl]-N-(2-methoxyphenyl)carbamate;tert-butyl (3S)-3-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-[[2-cyclopropyl-4-[(3R)-3-(2-methoxyanilino)pyrrolidin-1-yl]quinazolin-6-yl]-methylamino]ethanol;methane;(3S)-3-[(2-methoxyphenyl)methyl]pyrrolidine;palladium
PubChem CID158472288
Molecular FormulaC176H232Br4N24O26Pd
Molecular Weight3525.97 g/mol
Exact Mass3519.33
IUPAC Nameacetic acid;6-bromo-2-cyclopropyl-3H-quinazolin-4-one;(3R)-1-(6-bromo-2-cyclopropylquinazolin-4-yl)-N-(2-methoxyphenyl)pyrrolidin-3-amine;1-bromo-2-methoxybenzene;tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl N-[(3R)-1-(6-bromo-2-cyclopropylquinazolin-4-yl)pyrrolidin-3-yl]-N-(2-methoxyphenyl)carbamate;tert-butyl N-[(3R)-1-[2-cyclopropyl-6-[methyl(propyl)amino]quinazolin-4-yl]pyrrolidin-3-yl]-N-(2-methoxyphenyl)carbamate;tert-butyl (3S)-3-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-[[2-cyclopropyl-4-[(3R)-3-(2-methoxyanilino)pyrrolidin-1-yl]quinazolin-6-yl]-methylamino]ethanol;methane;(3S)-3-[(2-methoxyphenyl)methyl]pyrrolidine;palladium
SMILESC.CC(=O)O.CC(=O)O.CC(C)(C)OC(=O)N1CC[C@H](N)C1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCCN(C)c1ccc2nc(C3CC3)nc(N3CC[C@@H](N(C(=O)OC(C)(C)C)c4ccccc4OC)C3)c2c1.COc1ccccc1Br.COc1ccccc1C[C@H]1CCN(C(=O)OC(C)(C)C)C1.COc1ccccc1C[C@H]1CCNC1.COc1ccccc1N(C(=O)OC(C)(C)C)[C@@H]1CCN(c2nc(C3CC3)nc3ccc(Br)cc23)C1.COc1ccccc1N[C@@H]1CCN(c2nc(C3CC3)nc3ccc(Br)cc23)C1.COc1ccccc1N[C@@H]1CCN(c2nc(C3CC3)nc3ccc(N(C)CCO)cc23)C1.O=c1[nH]c(C2CC2)nc2ccc(Br)cc12.[Pd]
InChIInChI=1S/C31H41N5O3.C27H31BrN4O3.C25H31N5O2.C22H23BrN4O.C17H25NO3.C12H17NO.C11H9BrN2O.C10H18O5.C9H18N2O2.C7H7BrO.2C2H4O2.CH4.Pd/c1-7-17-34(5)22-14-15-25-24(19-22)29(33-28(32-25)21-12-13-21)35-18-16-23(20-35)36(30(37)39-31(2,3)4)26-10-8-9-11-27(26)38-6;1-27(2,3)35-26(33)32(22-7-5-6-8-23(22)34-4)19-13-14-31(16-19)25-20-15-18(28)11-12-21(20)29-24(30-25)17-9-10-17;1-29(13-14-31)19-9-10-21-20(15-19)25(28-24(27-21)17-7-8-17)30-12-11-18(16-30)26-22-5-3-4-6-23(22)32-2;1-28-20-5-3-2-4-19(20)24-16-10-11-27(13-16)22-17-12-15(23)8-9-18(17)25-21(26-22)14-6-7-14;1-17(2,3)21-16(19)18-10-9-13(12-18)11-14-7-5-6-8-15(14)20-4;1-14-12-5-3-2-4-11(12)8-10-6-7-13-9-10;12-7-3-4-9-8(5-7)11(15)14-10(13-9)6-1-2-6;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-9(2,3)13-8(12)11-5-4-7(10)6-11;1-9-7-5-3-2-4-6(7)8;2*1-2(3)4;;/h8-11,14-15,19,21,23H,7,12-13,16-18,20H2,1-6H3;5-8,11-12,15,17,19H,9-10,13-14,16H2,1-4H3;3-6,9-10,15,17-18,26,31H,7-8,11-14,16H2,1-2H3;2-5,8-9,12,14,16,24H,6-7,10-11,13H2,1H3;5-8,13H,9-12H2,1-4H3;2-5,10,13H,6-9H2,1H3;3-6H,1-2H2,(H,13,14,15);1-6H3;7H,4-6,10H2,1-3H3;2-5H,1H3;2*1H3,(H,3,4);1H4;/t23-;19-;18-;16-;13-;10-;;;7-;;;;;/m111111..0...../s1
InChIKeyLYQITEYIERLBNY-HQSKTRAHSA-N
XLogP36.29
TPSA569.85 Ų
H-Bond Donors8
H-Bond Acceptors43
Rotatable Bonds34
Heavy Atoms231
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003525.97
LogP ≤ 536.29
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze acetic acid;6-bromo-2-cyclopropyl-3H-quinazolin-4-one;(3R)-1-(6-bromo-2-cyclopropylquinazolin-4-yl)-N-(2-methoxyphenyl)pyrrolidin-3-amine;1-bromo-2-methoxybenzene;tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl N-[(3R)-1-(6-bromo-2-cyclopropylquinazolin-4-yl)pyrrolidin-3-yl]-N-(2-methoxyphenyl)carbamate;tert-butyl N-[(3R)-1-[2-cyclopropyl-6-[methyl(propyl)amino]quinazolin-4-yl]pyrrolidin-3-yl]-N-(2-methoxyphenyl)carbamate;tert-butyl (3S)-3-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-[[2-cyclopropyl-4-[(3R)-3-(2-methoxyanilino)pyrrolidin-1-yl]quinazolin-6-yl]-methylamino]ethanol;methane;(3S)-3-[(2-methoxyphenyl)methyl]pyrrolidine;palladium with MolForge

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Related Compounds

1-bromo-2-methoxybenzene;tert-butyl N-cyclopentylcarbamate;tert-butyl N-[1-(2-methoxyphenyl)pyrrolidin-3-yl]carbamate;2-cyclopropyl-6-[2-hydroxyethyl(methyl)amino]-3H-quinazolin-4-one;2-[[2-cyclopropyl-4-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]amino]quinazolin-6-yl]-methylamino]ethanol;1-(2-methoxyphenyl)pyrrolidin-3-amine
CID 157648989
6-bromo-2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazoline;tert-butyl N-[(3R)-1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;(3R)-1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-N,N-dimethylpyrrolidin-3-amine;(3R)-1-[2-cyclopropyl-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]pyrrolidin-3-amine
CID 158491247
acetic acid;6-bromo-2-cyclopropyl-3H-quinazolin-4-one;(3R)-1-(6-bromo-2-cyclopropylquinazolin-4-yl)-N-(2-methoxyphenyl)pyrrolidin-3-amine;1-bromo-2-methoxybenzene;tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl N-[(3R)-1-(6-bromo-2-cyclopropylquinazolin-4-yl)pyrrolidin-3-yl]-N-(2-methoxyphenyl)carbamate;tert-butyl N-[(3R)-1-[2-cyclopropyl-6-[methyl(propyl)amino]quinazolin-4-yl]pyrrolidin-3-yl]-N-(2-methoxyphenyl)carbamate;tert-butyl (3S)-3-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;(3S)-3-[(2-methoxyphenyl)methyl]pyrrolidine;palladium
CID 158948777
6-bromo-2-cyclopropyl-3H-quinazolin-4-one;(3R)-1-(6-bromo-2-cyclopropylquinazolin-4-yl)-N-(2-methoxyphenyl)pyrrolidin-3-amine;1-bromo-2-methoxybenzene;tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl N-[(3R)-1-(6-bromo-2-cyclopropylquinazolin-4-yl)pyrrolidin-3-yl]-N-(2-methoxyphenyl)carbamate;tert-butyl (3S)-3-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane;(3S)-3-[(2-methoxyphenyl)methyl]pyrrolidine
CID 162244286

Frequently Asked Questions

What is the IUPAC name of acetic acid;6-bromo-2-cyclopropyl-3H-quinazolin-4-one;(3R)-1-(6-bromo-2-cyclopropylquinazolin-4-yl)-N-(2-methoxyphenyl)pyrrolidin-3-amine;1-bromo-2-methoxybenzene;tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl N-[(3R)-1-(6-bromo-2-cyclopropylquinazolin-4-yl)pyrrolidin-3-yl]-N-(2-methoxyphenyl)carbamate;tert-butyl N-[(3R)-1-[2-cyclopropyl-6-[methyl(propyl)amino]quinazolin-4-yl]pyrrolidin-3-yl]-N-(2-methoxyphenyl)carbamate;tert-butyl (3S)-3-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-[[2-cyclopropyl-4-[(3R)-3-(2-methoxyanilino)pyrrolidin-1-yl]quinazolin-6-yl]-methylamino]ethanol;methane;(3S)-3-[(2-methoxyphenyl)methyl]pyrrolidine;palladium?
The IUPAC name of acetic acid;6-bromo-2-cyclopropyl-3H-quinazolin-4-one;(3R)-1-(6-bromo-2-cyclopropylquinazolin-4-yl)-N-(2-methoxyphenyl)pyrrolidin-3-amine;1-bromo-2-methoxybenzene;tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl N-[(3R)-1-(6-bromo-2-cyclopropylquinazolin-4-yl)pyrrolidin-3-yl]-N-(2-methoxyphenyl)carbamate;tert-butyl N-[(3R)-1-[2-cyclopropyl-6-[methyl(propyl)amino]quinazolin-4-yl]pyrrolidin-3-yl]-N-(2-methoxyphenyl)carbamate;tert-butyl (3S)-3-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-[[2-cyclopropyl-4-[(3R)-3-(2-methoxyanilino)pyrrolidin-1-yl]quinazolin-6-yl]-methylamino]ethanol;methane;(3S)-3-[(2-methoxyphenyl)methyl]pyrrolidine;palladium (CID 158472288) is acetic acid;6-bromo-2-cyclopropyl-3H-quinazolin-4-one;(3R)-1-(6-bromo-2-cyclopropylquinazolin-4-yl)-N-(2-methoxyphenyl)pyrrolidin-3-amine;1-bromo-2-methoxybenzene;tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl N-[(3R)-1-(6-bromo-2-cyclopropylquinazolin-4-yl)pyrrolidin-3-yl]-N-(2-methoxyphenyl)carbamate;tert-butyl N-[(3R)-1-[2-cyclopropyl-6-[methyl(propyl)amino]quinazolin-4-yl]pyrrolidin-3-yl]-N-(2-methoxyphenyl)carbamate;tert-butyl (3S)-3-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-[[2-cyclopropyl-4-[(3R)-3-(2-methoxyanilino)pyrrolidin-1-yl]quinazolin-6-yl]-methylamino]ethanol;methane;(3S)-3-[(2-methoxyphenyl)methyl]pyrrolidine;palladium.
What is the SMILES notation for acetic acid;6-bromo-2-cyclopropyl-3H-quinazolin-4-one;(3R)-1-(6-bromo-2-cyclopropylquinazolin-4-yl)-N-(2-methoxyphenyl)pyrrolidin-3-amine;1-bromo-2-methoxybenzene;tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl N-[(3R)-1-(6-bromo-2-cyclopropylquinazolin-4-yl)pyrrolidin-3-yl]-N-(2-methoxyphenyl)carbamate;tert-butyl N-[(3R)-1-[2-cyclopropyl-6-[methyl(propyl)amino]quinazolin-4-yl]pyrrolidin-3-yl]-N-(2-methoxyphenyl)carbamate;tert-butyl (3S)-3-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-[[2-cyclopropyl-4-[(3R)-3-(2-methoxyanilino)pyrrolidin-1-yl]quinazolin-6-yl]-methylamino]ethanol;methane;(3S)-3-[(2-methoxyphenyl)methyl]pyrrolidine;palladium?
The canonical SMILES for acetic acid;6-bromo-2-cyclopropyl-3H-quinazolin-4-one;(3R)-1-(6-bromo-2-cyclopropylquinazolin-4-yl)-N-(2-methoxyphenyl)pyrrolidin-3-amine;1-bromo-2-methoxybenzene;tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl N-[(3R)-1-(6-bromo-2-cyclopropylquinazolin-4-yl)pyrrolidin-3-yl]-N-(2-methoxyphenyl)carbamate;tert-butyl N-[(3R)-1-[2-cyclopropyl-6-[methyl(propyl)amino]quinazolin-4-yl]pyrrolidin-3-yl]-N-(2-methoxyphenyl)carbamate;tert-butyl (3S)-3-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-[[2-cyclopropyl-4-[(3R)-3-(2-methoxyanilino)pyrrolidin-1-yl]quinazolin-6-yl]-methylamino]ethanol;methane;(3S)-3-[(2-methoxyphenyl)methyl]pyrrolidine;palladium is C.CC(=O)O.CC(=O)O.CC(C)(C)OC(=O)N1CC[C@H](N)C1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCCN(C)c1ccc2nc(C3CC3)nc(N3CC[C@@H](N(C(=O)OC(C)(C)C)c4ccccc4OC)C3)c2c1.COc1ccccc1Br.COc1ccccc1C[C@H]1CCN(C(=O)OC(C)(C)C)C1.COc1ccccc1C[C@H]1CCNC1.COc1ccccc1N(C(=O)OC(C)(C)C)[C@@H]1CCN(c2nc(C3CC3)nc3ccc(Br)cc23)C1.COc1ccccc1N[C@@H]1CCN(c2nc(C3CC3)nc3ccc(Br)cc23)C1.COc1ccccc1N[C@@H]1CCN(c2nc(C3CC3)nc3ccc(N(C)CCO)cc23)C1.O=c1[nH]c(C2CC2)nc2ccc(Br)cc12.[Pd].
What is the InChIKey of acetic acid;6-bromo-2-cyclopropyl-3H-quinazolin-4-one;(3R)-1-(6-bromo-2-cyclopropylquinazolin-4-yl)-N-(2-methoxyphenyl)pyrrolidin-3-amine;1-bromo-2-methoxybenzene;tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl N-[(3R)-1-(6-bromo-2-cyclopropylquinazolin-4-yl)pyrrolidin-3-yl]-N-(2-methoxyphenyl)carbamate;tert-butyl N-[(3R)-1-[2-cyclopropyl-6-[methyl(propyl)amino]quinazolin-4-yl]pyrrolidin-3-yl]-N-(2-methoxyphenyl)carbamate;tert-butyl (3S)-3-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-[[2-cyclopropyl-4-[(3R)-3-(2-methoxyanilino)pyrrolidin-1-yl]quinazolin-6-yl]-methylamino]ethanol;methane;(3S)-3-[(2-methoxyphenyl)methyl]pyrrolidine;palladium?
The InChIKey is LYQITEYIERLBNY-HQSKTRAHSA-N. The full InChI is InChI=1S/C31H41N5O3.C27H31BrN4O3.C25H31N5O2.C22H23BrN4O.C17H25NO3.C12H17NO.C11H9BrN2O.C10H18O5.C9H18N2O2.C7H7BrO.2C2H4O2.CH4.Pd/c1-7-17-34(5)22-14-15-25-24(19-22)29(33-28(32-25)21-12-13-21)35-18-16-23(20-35)36(30(37)39-31(2,3)4)26-10-8-9-11-27(26)38-6;1-27(2,3)35-26(33)32(22-7-5-6-8-23(22)34-4)19-13-14-31(16-19)25-20-15-18(28)11-12-21(20)29-24(30-25)17-9-10-17;1-29(13-14-31)19-9-10-21-20(15-19)25(28-24(27-21)17-7-8-17)30-12-11-18(16-30)26-22-5-3-4-6-23(22)32-2;1-28-20-5-3-2-4-19(20)24-16-10-11-27(13-16)22-17-12-15(23)8-9-18(17)25-21(26-22)14-6-7-14;1-17(2,3)21-16(19)18-10-9-13(12-18)11-14-7-5-6-8-15(14)20-4;1-14-12-5-3-2-4-11(12)8-10-6-7-13-9-10;12-7-3-4-9-8(5-7)11(15)14-10(13-9)6-1-2-6;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-9(2,3)13-8(12)11-5-4-7(10)6-11;1-9-7-5-3-2-4-6(7)8;2*1-2(3)4;;/h8-11,14-15,19,21,23H,7,12-13,16-18,20H2,1-6H3;5-8,11-12,15,17,19H,9-10,13-14,16H2,1-4H3;3-6,9-10,15,17-18,26,31H,7-8,11-14,16H2,1-2H3;2-5,8-9,12,14,16,24H,6-7,10-11,13H2,1H3;5-8,13H,9-12H2,1-4H3;2-5,10,13H,6-9H2,1H3;3-6H,1-2H2,(H,13,14,15);1-6H3;7H,4-6,10H2,1-3H3;2-5H,1H3;2*1H3,(H,3,4);1H4;/t23-;19-;18-;16-;13-;10-;;;7-;;;;;/m111111..0...../s1.
What are the key properties of acetic acid;6-bromo-2-cyclopropyl-3H-quinazolin-4-one;(3R)-1-(6-bromo-2-cyclopropylquinazolin-4-yl)-N-(2-methoxyphenyl)pyrrolidin-3-amine;1-bromo-2-methoxybenzene;tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl N-[(3R)-1-(6-bromo-2-cyclopropylquinazolin-4-yl)pyrrolidin-3-yl]-N-(2-methoxyphenyl)carbamate;tert-butyl N-[(3R)-1-[2-cyclopropyl-6-[methyl(propyl)amino]quinazolin-4-yl]pyrrolidin-3-yl]-N-(2-methoxyphenyl)carbamate;tert-butyl (3S)-3-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-[[2-cyclopropyl-4-[(3R)-3-(2-methoxyanilino)pyrrolidin-1-yl]quinazolin-6-yl]-methylamino]ethanol;methane;(3S)-3-[(2-methoxyphenyl)methyl]pyrrolidine;palladium?
acetic acid;6-bromo-2-cyclopropyl-3H-quinazolin-4-one;(3R)-1-(6-bromo-2-cyclopropylquinazolin-4-yl)-N-(2-methoxyphenyl)pyrrolidin-3-amine;1-bromo-2-methoxybenzene;tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl N-[(3R)-1-(6-bromo-2-cyclopropylquinazolin-4-yl)pyrrolidin-3-yl]-N-(2-methoxyphenyl)carbamate;tert-butyl N-[(3R)-1-[2-cyclopropyl-6-[methyl(propyl)amino]quinazolin-4-yl]pyrrolidin-3-yl]-N-(2-methoxyphenyl)carbamate;tert-butyl (3S)-3-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-[[2-cyclopropyl-4-[(3R)-3-(2-methoxyanilino)pyrrolidin-1-yl]quinazolin-6-yl]-methylamino]ethanol;methane;(3S)-3-[(2-methoxyphenyl)methyl]pyrrolidine;palladium has a molecular weight of 3525.97 g/mol, XLogP of 36.29, 34 rotatable bonds, 8 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;6-bromo-2-cyclopropyl-3H-quinazolin-4-one;(3R)-1-(6-bromo-2-cyclopropylquinazolin-4-yl)-N-(2-methoxyphenyl)pyrrolidin-3-amine;1-bromo-2-methoxybenzene;tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate;tert-butyl N-[(3R)-1-(6-bromo-2-cyclopropylquinazolin-4-yl)pyrrolidin-3-yl]-N-(2-methoxyphenyl)carbamate;tert-butyl N-[(3R)-1-[2-cyclopropyl-6-[methyl(propyl)amino]quinazolin-4-yl]pyrrolidin-3-yl]-N-(2-methoxyphenyl)carbamate;tert-butyl (3S)-3-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-[[2-cyclopropyl-4-[(3R)-3-(2-methoxyanilino)pyrrolidin-1-yl]quinazolin-6-yl]-methylamino]ethanol;methane;(3S)-3-[(2-methoxyphenyl)methyl]pyrrolidine;palladium is sourced from PubChem (CID 158472288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).