(4-amino-3-fluorophenyl)-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]methanone;(E)-4-bromobut-2-enoyl chloride;(E)-4-(dimethylamino)-N-[2-fluoro-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]but-2-enamide;3-fluoro-4-nitrobenzoic acid;(3-fluoro-4-nitrophenyl)-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]methanone;N-methylmethanamine;2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline

C92H94BrClF4N18O11 — CID 158061715

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

(4-amino-3-fluorophenyl)-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]methanone;(E)-4-bromobut-2-enoyl chloride;(E)-4-(dimethylamino)-N-[2-fluoro-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]but-2-enamide;3-fluoro-4-nitrobenzoic acid;(3-fluoro-4-nitrophenyl)-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]methanone;N-methylmethanamine;2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline (PubChem CID 158061715) has the molecular formula C92H94BrClF4N18O11 and a molecular weight of 1819.23 g/mol. Its IUPAC name is (4-amino-3-fluorophenyl)-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]methanone;(E)-4-bromobut-2-enoyl chloride;(E)-4-(dimethylamino)-N-[2-fluoro-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]but-2-enamide;3-fluoro-4-nitrobenzoic acid;(3-fluoro-4-nitrophenyl)-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]methanone;N-methylmethanamine;2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline.

Molecular Properties

• Compound Name: (4-amino-3-fluorophenyl)-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]methanone;(E)-4-bromobut-2-enoyl chloride;(E)-4-(dimethylamino)-N-[2-fluoro-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]but-2-enamide;3-fluoro-4-nitrobenzoic acid;(3-fluoro-4-nitrophenyl)-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]methanone;N-methylmethanamine;2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline
• PubChem CID: 158061715
• Molecular Formula: C92H94BrClF4N18O11
• Molecular Weight: 1819.23 g/mol
• Exact Mass: 1816.62
• IUPAC Name: (4-amino-3-fluorophenyl)-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]methanone;(E)-4-bromobut-2-enoyl chloride;(E)-4-(dimethylamino)-N-[2-fluoro-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]but-2-enamide;3-fluoro-4-nitrobenzoic acid;(3-fluoro-4-nitrophenyl)-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]methanone;N-methylmethanamine;2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline
• SMILES: CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3ncc4ccccc4n3)C2)cc1F.CNC.Nc1ccc(C(=O)N2CC[C@@H](Cc3ncc4ccccc4n3)C2)cc1F.O=C(Cl)/C=C/CBr.O=C(O)c1ccc([N+](=O)[O-])c(F)c1.O=C(c1ccc([N+](=O)[O-])c(F)c1)N1CC[C@@H](Cc2ncc3ccccc3n2)C1.c1ccc2nc(C[C@@H]3CCNC3)ncc2c1
• InChI: InChI=1S/C26H28FN5O2.C20H17FN4O3.C20H19FN4O.C13H15N3.C7H4FNO4.C4H4BrClO.C2H7N/c1-31(2)12-5-8-25(33)30-23-10-9-19(15-21(23)27)26(34)32-13-11-18(17-32)14-24-28-16-20-6-3-4-7-22(20)29-24;21-16-10-14(5-6-18(16)25(27)28)20(26)24-8-7-13(12-24)9-19-22-11-15-3-1-2-4-17(15)23-19;21-16-10-14(5-6-17(16)22)20(26)25-8-7-13(12-25)9-19-23-11-15-3-1-2-4-18(15)24-19;1-2-4-12-11(3-1)9-15-13(16-12)7-10-5-6-14-8-10;8-5-3-4(7(10)11)1-2-6(5)9(12)13;5-3-1-2-4(6)7;1-3-2/h3-10,15-16,18H,11-14,17H2,1-2H3,(H,30,33);1-6,10-11,13H,7-9,12H2;1-6,10-11,13H,7-9,12,22H2;1-4,9-10,14H,5-8H2;1-3H,(H,10,11);1-2H,3H2;3H,1-2H3/b8-5+;;;;;2-1+;/t18-;2*13-;10-;;;/m0000.../s1
• InChIKey: FKSQFBWPKMVVLM-QQXSDEIWSA-N
• XLogP: 14.72
• TPSA: 387.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1819.23
LogP ≤ 5	14.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4-amino-3-fluorophenyl)-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]methanone;(E)-4-bromobut-2-enoyl chloride;(E)-4-(dimethylamino)-N-[2-fluoro-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]but-2-enamide;3-fluoro-4-nitrobenzoic acid;(3-fluoro-4-nitrophenyl)-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]methanone;N-methylmethanamine;2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline (CID 158061715) is (4-amino-3-fluorophenyl)-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]methanone;(E)-4-bromobut-2-enoyl chloride;(E)-4-(dimethylamino)-N-[2-fluoro-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]but-2-enamide;3-fluoro-4-nitrobenzoic acid;(3-fluoro-4-nitrophenyl)-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]methanone;N-methylmethanamine;2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline.

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

The canonical SMILES for (4-amino-3-fluorophenyl)-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]methanone;(E)-4-bromobut-2-enoyl chloride;(E)-4-(dimethylamino)-N-[2-fluoro-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]but-2-enamide;3-fluoro-4-nitrobenzoic acid;(3-fluoro-4-nitrophenyl)-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]methanone;N-methylmethanamine;2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline is CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3ncc4ccccc4n3)C2)cc1F.CNC.Nc1ccc(C(=O)N2CC[C@@H](Cc3ncc4ccccc4n3)C2)cc1F.O=C(Cl)/C=C/CBr.O=C(O)c1ccc([N+](=O)[O-])c(F)c1.O=C(c1ccc([N+](=O)[O-])c(F)c1)N1CC[C@@H](Cc2ncc3ccccc3n2)C1.c1ccc2nc(C[C@@H]3CCNC3)ncc2c1.

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

The InChIKey is FKSQFBWPKMVVLM-QQXSDEIWSA-N. The full InChI is InChI=1S/C26H28FN5O2.C20H17FN4O3.C20H19FN4O.C13H15N3.C7H4FNO4.C4H4BrClO.C2H7N/c1-31(2)12-5-8-25(33)30-23-10-9-19(15-21(23)27)26(34)32-13-11-18(17-32)14-24-28-16-20-6-3-4-7-22(20)29-24;21-16-10-14(5-6-18(16)25(27)28)20(26)24-8-7-13(12-24)9-19-22-11-15-3-1-2-4-17(15)23-19;21-16-10-14(5-6-17(16)22)20(26)25-8-7-13(12-25)9-19-23-11-15-3-1-2-4-18(15)24-19;1-2-4-12-11(3-1)9-15-13(16-12)7-10-5-6-14-8-10;8-5-3-4(7(10)11)1-2-6(5)9(12)13;5-3-1-2-4(6)7;1-3-2/h3-10,15-16,18H,11-14,17H2,1-2H3,(H,30,33);1-6,10-11,13H,7-9,12H2;1-6,10-11,13H,7-9,12,22H2;1-4,9-10,14H,5-8H2;1-3H,(H,10,11);1-2H,3H2;3H,1-2H3/b8-5+;;;;;2-1+;/t18-;2*13-;10-;;;/m0000.../s1.

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

(4-amino-3-fluorophenyl)-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]methanone;(E)-4-bromobut-2-enoyl chloride;(E)-4-(dimethylamino)-N-[2-fluoro-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]but-2-enamide;3-fluoro-4-nitrobenzoic acid;(3-fluoro-4-nitrophenyl)-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]methanone;N-methylmethanamine;2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline has a molecular weight of 1819.23 g/mol, XLogP of 14.72, 20 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (4-amino-3-fluorophenyl)-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]methanone;(E)-4-bromobut-2-enoyl chloride;(E)-4-(dimethylamino)-N-[2-fluoro-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]but-2-enamide;3-fluoro-4-nitrobenzoic acid;(3-fluoro-4-nitrophenyl)-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidin-1-yl]methanone;N-methylmethanamine;2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline is sourced from PubChem (CID 158061715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).