(4-aminophenyl)-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidin-1-yl]methanone;(E)-3-bromoprop-2-enoyl chloride;tert-butyl N-[4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]carbamate;(E)-4-(dimethylamino)-N-[4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]but-2-enamide;6-fluoro-2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid;propane;hydrochloride

C103H115BrCl2F4N16O11 — CID 162104243

IUPAC(4-aminophenyl)-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidin-1-yl]methanone;(E)-3-bromoprop-2-enoyl chloride;tert-butyl N-[4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]carbamate;(E)-4-(dimethylamino)-N-[4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]but-2-enamide;6-fluoro-2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid;propane;hydrochloride
SMILESCC(C)(C)OC(=O)Cc1ccc(C(=O)O)cc1.CC(C)(C)OC(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3ncc4cc(F)ccc4n3)C2)cc1.CCC.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3ncc4cc(F)ccc4n3)C2)cc1.Cl.Fc1ccc2nc(C[C@@H]3CCNC3)ncc2c1.Nc1ccc(C(=O)N2CC[C@@H](Cc3ncc4cc(F)ccc4n3)C2)cc1.O=C(Cl)/C=C/Br
InChIInChI=1S/C26H28FN5O2.C25H27FN4O3.C20H19FN4O.C13H14FN3.C13H16O4.C3H2BrClO.C3H8.ClH/c1-31(2)12-3-4-25(33)29-22-8-5-19(6-9-22)26(34)32-13-11-18(17-32)14-24-28-16-20-15-21(27)7-10-23(20)30-24;1-25(2,3)33-24(32)28-20-7-4-17(5-8-20)23(31)30-11-10-16(15-30)12-22-27-14-18-13-19(26)6-9-21(18)29-22;21-16-3-6-18-15(10-16)11-23-19(24-18)9-13-7-8-25(12-13)20(26)14-1-4-17(22)5-2-14;14-11-1-2-12-10(6-11)8-16-13(17-12)5-9-3-4-15-7-9;1-13(2,3)17-11(14)8-9-4-6-10(7-5-9)12(15)16;4-2-1-3(5)6;1-3-2;/h3-10,15-16,18H,11-14,17H2,1-2H3,(H,29,33);4-9,13-14,16H,10-12,15H2,1-3H3,(H,28,32);1-6,10-11,13H,7-9,12,22H2;1-2,6,8-9,15H,3-5,7H2;4-7H,8H2,1-3H3,(H,15,16);1-2H;3H2,1-2H3;1H/b4-3+;;;;;2-1+;;/t18-;16-;13-;9-;;;;/m0000..../s1
InChIKeyKTUNQQKTTXOURQ-DJSYVQQHSA-N
MW1979.96 g/mol
LogP19.09
Rot. Bonds20

About (4-aminophenyl)-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidin-1-yl]methanone;(E)-3-bromoprop-2-enoyl chloride;tert-butyl N-[4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]carbamate;(E)-4-(dimethylamino)-N-[4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]but-2-enamide;6-fluoro-2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid;propane;hydrochloride

(4-aminophenyl)-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidin-1-yl]methanone;(E)-3-bromoprop-2-enoyl chloride;tert-butyl N-[4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]carbamate;(E)-4-(dimethylamino)-N-[4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]but-2-enamide;6-fluoro-2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid;propane;hydrochloride (PubChem CID 162104243) has the molecular formula C103H115BrCl2F4N16O11 and a molecular weight of 1979.96 g/mol. Its IUPAC name is (4-aminophenyl)-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidin-1-yl]methanone;(E)-3-bromoprop-2-enoyl chloride;tert-butyl N-[4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]carbamate;(E)-4-(dimethylamino)-N-[4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]but-2-enamide;6-fluoro-2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid;propane;hydrochloride.

Molecular Properties

Compound Name(4-aminophenyl)-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidin-1-yl]methanone;(E)-3-bromoprop-2-enoyl chloride;tert-butyl N-[4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]carbamate;(E)-4-(dimethylamino)-N-[4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]but-2-enamide;6-fluoro-2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid;propane;hydrochloride
PubChem CID162104243
Molecular FormulaC103H115BrCl2F4N16O11
Molecular Weight1979.96 g/mol
Exact Mass1976.74
IUPAC Name(4-aminophenyl)-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidin-1-yl]methanone;(E)-3-bromoprop-2-enoyl chloride;tert-butyl N-[4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]carbamate;(E)-4-(dimethylamino)-N-[4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]but-2-enamide;6-fluoro-2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid;propane;hydrochloride
SMILESCC(C)(C)OC(=O)Cc1ccc(C(=O)O)cc1.CC(C)(C)OC(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3ncc4cc(F)ccc4n3)C2)cc1.CCC.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3ncc4cc(F)ccc4n3)C2)cc1.Cl.Fc1ccc2nc(C[C@@H]3CCNC3)ncc2c1.Nc1ccc(C(=O)N2CC[C@@H](Cc3ncc4cc(F)ccc4n3)C2)cc1.O=C(Cl)/C=C/Br
InChIInChI=1S/C26H28FN5O2.C25H27FN4O3.C20H19FN4O.C13H14FN3.C13H16O4.C3H2BrClO.C3H8.ClH/c1-31(2)12-3-4-25(33)29-22-8-5-19(6-9-22)26(34)32-13-11-18(17-32)14-24-28-16-20-15-21(27)7-10-23(20)30-24;1-25(2,3)33-24(32)28-20-7-4-17(5-8-20)23(31)30-11-10-16(15-30)12-22-27-14-18-13-19(26)6-9-21(18)29-22;21-16-3-6-18-15(10-16)11-23-19(24-18)9-13-7-8-25(12-13)20(26)14-1-4-17(22)5-2-14;14-11-1-2-12-10(6-11)8-16-13(17-12)5-9-3-4-15-7-9;1-13(2,3)17-11(14)8-9-4-6-10(7-5-9)12(15)16;4-2-1-3(5)6;1-3-2;/h3-10,15-16,18H,11-14,17H2,1-2H3,(H,29,33);4-9,13-14,16H,10-12,15H2,1-3H3,(H,28,32);1-6,10-11,13H,7-9,12,22H2;1-2,6,8-9,15H,3-5,7H2;4-7H,8H2,1-3H3,(H,15,16);1-2H;3H2,1-2H3;1H/b4-3+;;;;;2-1+;;/t18-;16-;13-;9-;;;;/m0000..../s1
InChIKeyKTUNQQKTTXOURQ-DJSYVQQHSA-N
XLogP19.09
TPSA353.44 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds20
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001979.96
LogP ≤ 519.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4-aminophenyl)-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidin-1-yl]methanone;(E)-3-bromoprop-2-enoyl chloride;tert-butyl N-[4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]carbamate;(E)-4-(dimethylamino)-N-[4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]but-2-enamide;6-fluoro-2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid;propane;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidin-1-yl]methanone;(E)-3-bromoprop-2-enoyl chloride;tert-butyl N-[4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]carbamate;(E)-4-(dimethylamino)-N-[4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]but-2-enamide;6-fluoro-2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid;propane;hydrochloride?
The IUPAC name of (4-aminophenyl)-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidin-1-yl]methanone;(E)-3-bromoprop-2-enoyl chloride;tert-butyl N-[4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]carbamate;(E)-4-(dimethylamino)-N-[4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]but-2-enamide;6-fluoro-2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid;propane;hydrochloride (CID 162104243) is (4-aminophenyl)-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidin-1-yl]methanone;(E)-3-bromoprop-2-enoyl chloride;tert-butyl N-[4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]carbamate;(E)-4-(dimethylamino)-N-[4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]but-2-enamide;6-fluoro-2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid;propane;hydrochloride.
What is the SMILES notation for (4-aminophenyl)-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidin-1-yl]methanone;(E)-3-bromoprop-2-enoyl chloride;tert-butyl N-[4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]carbamate;(E)-4-(dimethylamino)-N-[4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]but-2-enamide;6-fluoro-2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid;propane;hydrochloride?
The canonical SMILES for (4-aminophenyl)-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidin-1-yl]methanone;(E)-3-bromoprop-2-enoyl chloride;tert-butyl N-[4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]carbamate;(E)-4-(dimethylamino)-N-[4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]but-2-enamide;6-fluoro-2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid;propane;hydrochloride is CC(C)(C)OC(=O)Cc1ccc(C(=O)O)cc1.CC(C)(C)OC(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3ncc4cc(F)ccc4n3)C2)cc1.CCC.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3ncc4cc(F)ccc4n3)C2)cc1.Cl.Fc1ccc2nc(C[C@@H]3CCNC3)ncc2c1.Nc1ccc(C(=O)N2CC[C@@H](Cc3ncc4cc(F)ccc4n3)C2)cc1.O=C(Cl)/C=C/Br.
What is the InChIKey of (4-aminophenyl)-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidin-1-yl]methanone;(E)-3-bromoprop-2-enoyl chloride;tert-butyl N-[4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]carbamate;(E)-4-(dimethylamino)-N-[4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]but-2-enamide;6-fluoro-2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid;propane;hydrochloride?
The InChIKey is KTUNQQKTTXOURQ-DJSYVQQHSA-N. The full InChI is InChI=1S/C26H28FN5O2.C25H27FN4O3.C20H19FN4O.C13H14FN3.C13H16O4.C3H2BrClO.C3H8.ClH/c1-31(2)12-3-4-25(33)29-22-8-5-19(6-9-22)26(34)32-13-11-18(17-32)14-24-28-16-20-15-21(27)7-10-23(20)30-24;1-25(2,3)33-24(32)28-20-7-4-17(5-8-20)23(31)30-11-10-16(15-30)12-22-27-14-18-13-19(26)6-9-21(18)29-22;21-16-3-6-18-15(10-16)11-23-19(24-18)9-13-7-8-25(12-13)20(26)14-1-4-17(22)5-2-14;14-11-1-2-12-10(6-11)8-16-13(17-12)5-9-3-4-15-7-9;1-13(2,3)17-11(14)8-9-4-6-10(7-5-9)12(15)16;4-2-1-3(5)6;1-3-2;/h3-10,15-16,18H,11-14,17H2,1-2H3,(H,29,33);4-9,13-14,16H,10-12,15H2,1-3H3,(H,28,32);1-6,10-11,13H,7-9,12,22H2;1-2,6,8-9,15H,3-5,7H2;4-7H,8H2,1-3H3,(H,15,16);1-2H;3H2,1-2H3;1H/b4-3+;;;;;2-1+;;/t18-;16-;13-;9-;;;;/m0000..../s1.
What are the key properties of (4-aminophenyl)-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidin-1-yl]methanone;(E)-3-bromoprop-2-enoyl chloride;tert-butyl N-[4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]carbamate;(E)-4-(dimethylamino)-N-[4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]but-2-enamide;6-fluoro-2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid;propane;hydrochloride?
(4-aminophenyl)-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidin-1-yl]methanone;(E)-3-bromoprop-2-enoyl chloride;tert-butyl N-[4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]carbamate;(E)-4-(dimethylamino)-N-[4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]but-2-enamide;6-fluoro-2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid;propane;hydrochloride has a molecular weight of 1979.96 g/mol, XLogP of 19.09, 20 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl)-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidin-1-yl]methanone;(E)-3-bromoprop-2-enoyl chloride;tert-butyl N-[4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]carbamate;(E)-4-(dimethylamino)-N-[4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]but-2-enamide;6-fluoro-2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid;propane;hydrochloride is sourced from PubChem (CID 162104243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).