(E)-4-bromobut-2-enoyl chloride;(E)-4-(dimethylamino)-N-methyl-N-[4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]but-2-enamide;4-(methylamino)benzoic acid;[4-(methylamino)phenyl]-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]methanone;N-methylmethanamine;2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;hydrochloride

C75H89BrCl2N14O6 — CID 157292353

About (E)-4-bromobut-2-enoyl chloride;(E)-4-(dimethylamino)-N-methyl-N-[4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]but-2-enamide;4-(methylamino)benzoic acid;[4-(methylamino)phenyl]-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]methanone;N-methylmethanamine;2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;hydrochloride

(E)-4-bromobut-2-enoyl chloride;(E)-4-(dimethylamino)-N-methyl-N-[4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]but-2-enamide;4-(methylamino)benzoic acid;[4-(methylamino)phenyl]-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]methanone;N-methylmethanamine;2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;hydrochloride (PubChem CID 157292353) has the molecular formula C75H89BrCl2N14O6 and a molecular weight of 1433.44 g/mol. Its IUPAC name is (E)-4-bromobut-2-enoyl chloride;(E)-4-(dimethylamino)-N-methyl-N-[4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]but-2-enamide;4-(methylamino)benzoic acid;[4-(methylamino)phenyl]-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]methanone;N-methylmethanamine;2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;hydrochloride.

Molecular Properties

• Compound Name: (E)-4-bromobut-2-enoyl chloride;(E)-4-(dimethylamino)-N-methyl-N-[4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]but-2-enamide;4-(methylamino)benzoic acid;[4-(methylamino)phenyl]-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]methanone;N-methylmethanamine;2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;hydrochloride
• PubChem CID: 157292353
• Molecular Formula: C75H89BrCl2N14O6
• Molecular Weight: 1433.44 g/mol
• Exact Mass: 1430.56
• IUPAC Name: (E)-4-bromobut-2-enoyl chloride;(E)-4-(dimethylamino)-N-methyl-N-[4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]but-2-enamide;4-(methylamino)benzoic acid;[4-(methylamino)phenyl]-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]methanone;N-methylmethanamine;2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;hydrochloride
• SMILES: CN(C)C/C=C/C(=O)N(C)c1ccc(C(=O)N2CC[C@@H](Cc3ncc4ccccc4n3)C2)cc1.CNC.CNc1ccc(C(=O)N2CC[C@@H](Cc3ncc4ccccc4n3)C2)cc1.CNc1ccc(C(=O)O)cc1.Cl.O=C(Cl)/C=C/CBr.c1ccc2nc(C[C@@H]3CCNC3)ncc2c1
• InChI: InChI=1S/C27H31N5O2.C21H22N4O.C13H15N3.C8H9NO2.C4H4BrClO.C2H7N.ClH/c1-30(2)15-6-9-26(33)31(3)23-12-10-21(11-13-23)27(34)32-16-14-20(19-32)17-25-28-18-22-7-4-5-8-24(22)29-25;1-22-18-8-6-16(7-9-18)21(26)25-11-10-15(14-25)12-20-23-13-17-4-2-3-5-19(17)24-20;1-2-4-12-11(3-1)9-15-13(16-12)7-10-5-6-14-8-10;1-9-7-4-2-6(3-5-7)8(10)11;5-3-1-2-4(6)7;1-3-2;/h4-13,18,20H,14-17,19H2,1-3H3;2-9,13,15,22H,10-12,14H2,1H3;1-4,9-10,14H,5-8H2;2-5,9H,1H3,(H,10,11);1-2H,3H2;3H,1-2H3;1H/b9-6+;;;;2-1+;;/t20-;15-;10-;;;;/m000..../s1
• InChIKey: VQUDFSQTIZNPFG-FWXFYGSUSA-N
• XLogP: 11.96
• TPSA: 244.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1433.44
LogP ≤ 5	11.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-bromobut-2-enoyl chloride;(E)-4-(dimethylamino)-N-methyl-N-[4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]but-2-enamide;4-(methylamino)benzoic acid;[4-(methylamino)phenyl]-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]methanone;N-methylmethanamine;2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;hydrochloride?

The IUPAC name of (E)-4-bromobut-2-enoyl chloride;(E)-4-(dimethylamino)-N-methyl-N-[4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]but-2-enamide;4-(methylamino)benzoic acid;[4-(methylamino)phenyl]-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]methanone;N-methylmethanamine;2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;hydrochloride (CID 157292353) is (E)-4-bromobut-2-enoyl chloride;(E)-4-(dimethylamino)-N-methyl-N-[4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]but-2-enamide;4-(methylamino)benzoic acid;[4-(methylamino)phenyl]-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]methanone;N-methylmethanamine;2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;hydrochloride.

What is the SMILES notation for (E)-4-bromobut-2-enoyl chloride;(E)-4-(dimethylamino)-N-methyl-N-[4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]but-2-enamide;4-(methylamino)benzoic acid;[4-(methylamino)phenyl]-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]methanone;N-methylmethanamine;2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;hydrochloride?

The canonical SMILES for (E)-4-bromobut-2-enoyl chloride;(E)-4-(dimethylamino)-N-methyl-N-[4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]but-2-enamide;4-(methylamino)benzoic acid;[4-(methylamino)phenyl]-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]methanone;N-methylmethanamine;2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;hydrochloride is CN(C)C/C=C/C(=O)N(C)c1ccc(C(=O)N2CC[C@@H](Cc3ncc4ccccc4n3)C2)cc1.CNC.CNc1ccc(C(=O)N2CC[C@@H](Cc3ncc4ccccc4n3)C2)cc1.CNc1ccc(C(=O)O)cc1.Cl.O=C(Cl)/C=C/CBr.c1ccc2nc(C[C@@H]3CCNC3)ncc2c1.

What is the InChIKey of (E)-4-bromobut-2-enoyl chloride;(E)-4-(dimethylamino)-N-methyl-N-[4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]but-2-enamide;4-(methylamino)benzoic acid;[4-(methylamino)phenyl]-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]methanone;N-methylmethanamine;2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;hydrochloride?

The InChIKey is VQUDFSQTIZNPFG-FWXFYGSUSA-N. The full InChI is InChI=1S/C27H31N5O2.C21H22N4O.C13H15N3.C8H9NO2.C4H4BrClO.C2H7N.ClH/c1-30(2)15-6-9-26(33)31(3)23-12-10-21(11-13-23)27(34)32-16-14-20(19-32)17-25-28-18-22-7-4-5-8-24(22)29-25;1-22-18-8-6-16(7-9-18)21(26)25-11-10-15(14-25)12-20-23-13-17-4-2-3-5-19(17)24-20;1-2-4-12-11(3-1)9-15-13(16-12)7-10-5-6-14-8-10;1-9-7-4-2-6(3-5-7)8(10)11;5-3-1-2-4(6)7;1-3-2;/h4-13,18,20H,14-17,19H2,1-3H3;2-9,13,15,22H,10-12,14H2,1H3;1-4,9-10,14H,5-8H2;2-5,9H,1H3,(H,10,11);1-2H,3H2;3H,1-2H3;1H/b9-6+;;;;2-1+;;/t20-;15-;10-;;;;/m000..../s1.

What are the key properties of (E)-4-bromobut-2-enoyl chloride;(E)-4-(dimethylamino)-N-methyl-N-[4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]but-2-enamide;4-(methylamino)benzoic acid;[4-(methylamino)phenyl]-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]methanone;N-methylmethanamine;2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;hydrochloride?

(E)-4-bromobut-2-enoyl chloride;(E)-4-(dimethylamino)-N-methyl-N-[4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]but-2-enamide;4-(methylamino)benzoic acid;[4-(methylamino)phenyl]-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]methanone;N-methylmethanamine;2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;hydrochloride has a molecular weight of 1433.44 g/mol, XLogP of 11.96, 17 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-bromobut-2-enoyl chloride;(E)-4-(dimethylamino)-N-methyl-N-[4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]but-2-enamide;4-(methylamino)benzoic acid;[4-(methylamino)phenyl]-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]methanone;N-methylmethanamine;2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;hydrochloride is sourced from PubChem (CID 157292353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).