2-amino-5-fluorobenzaldehyde;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-6-fluoroquinazoline;N-[2-fluoro-4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;3-fluoro-4-(prop-2-enoylamino)benzoic acid;6-fluoro-2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;6-fluoro-1H-quinazolin-2-one;phosphoryl trichloride;urea;hydrochloride

C97H102Cl5F8N20O13P — CID 157458148

About 2-amino-5-fluorobenzaldehyde;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-6-fluoroquinazoline;N-[2-fluoro-4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;3-fluoro-4-(prop-2-enoylamino)benzoic acid;6-fluoro-2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;6-fluoro-1H-quinazolin-2-one;phosphoryl trichloride;urea;hydrochloride

2-amino-5-fluorobenzaldehyde;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-6-fluoroquinazoline;N-[2-fluoro-4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;3-fluoro-4-(prop-2-enoylamino)benzoic acid;6-fluoro-2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;6-fluoro-1H-quinazolin-2-one;phosphoryl trichloride;urea;hydrochloride (PubChem CID 157458148) has the molecular formula C97H102Cl5F8N20O13P and a molecular weight of 2116.23 g/mol. Its IUPAC name is 2-amino-5-fluorobenzaldehyde;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-6-fluoroquinazoline;N-[2-fluoro-4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;3-fluoro-4-(prop-2-enoylamino)benzoic acid;6-fluoro-2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;6-fluoro-1H-quinazolin-2-one;phosphoryl trichloride;urea;hydrochloride.

Molecular Properties

• Compound Name: 2-amino-5-fluorobenzaldehyde;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-6-fluoroquinazoline;N-[2-fluoro-4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;3-fluoro-4-(prop-2-enoylamino)benzoic acid;6-fluoro-2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;6-fluoro-1H-quinazolin-2-one;phosphoryl trichloride;urea;hydrochloride
• PubChem CID: 157458148
• Molecular Formula: C97H102Cl5F8N20O13P
• Molecular Weight: 2116.23 g/mol
• Exact Mass: 2112.60
• IUPAC Name: 2-amino-5-fluorobenzaldehyde;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-6-fluoroquinazoline;N-[2-fluoro-4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;3-fluoro-4-(prop-2-enoylamino)benzoic acid;6-fluoro-2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;6-fluoro-1H-quinazolin-2-one;phosphoryl trichloride;urea;hydrochloride
• SMILES: C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3ncc4cc(F)ccc4n3)C2)cc1F.C=CC(=O)Nc1ccc(C(=O)O)cc1F.CC(C)(C)OC(=O)N1CC[C@@H](Cc2ncc3cc(F)ccc3n2)C1.CC(C)(C)OC(=O)N1CC[C@@H](N)C1.Cl.Fc1ccc2nc(C[C@@H]3CCNC3)ncc2c1.Fc1ccc2nc(Cl)ncc2c1.NC(N)=O.Nc1ccc(F)cc1C=O.O=P(Cl)(Cl)Cl.O=c1ncc2cc(F)ccc2[nH]1
• InChI: InChI=1S/C23H20F2N4O2.C18H22FN3O2.C13H14FN3.C10H8FNO3.C9H18N2O2.C8H4ClFN2.C8H5FN2O.C7H6FNO.CH4N2O.Cl3OP.ClH/c1-2-22(30)28-20-5-3-15(11-18(20)25)23(31)29-8-7-14(13-29)9-21-26-12-16-10-17(24)4-6-19(16)27-21;1-18(2,3)24-17(23)22-7-6-12(11-22)8-16-20-10-13-9-14(19)4-5-15(13)21-16;14-11-1-2-12-10(6-11)8-16-13(17-12)5-9-3-4-15-7-9;1-2-9(13)12-8-4-3-6(10(14)15)5-7(8)11;1-9(2,3)13-8(12)11-5-4-7(10)6-11;9-8-11-4-5-3-6(10)1-2-7(5)12-8;9-6-1-2-7-5(3-6)4-10-8(12)11-7;8-6-1-2-7(9)5(3-6)4-10;2-1(3)4;1-5(2,3)4;/h2-6,10-12,14H,1,7-9,13H2,(H,28,30);4-5,9-10,12H,6-8,11H2,1-3H3;1-2,6,8-9,15H,3-5,7H2;2-5H,1H2,(H,12,13)(H,14,15);7H,4-6,10H2,1-3H3;1-4H;1-4H,(H,10,11,12);1-4H,9H2;(H4,2,3,4);;1H/t14-;12-;9-;;7-;;;;;;/m000.1....../s1
• InChIKey: TYBUMTUNZSVLCE-VYTMYAOCSA-N
• XLogP: 18.79
• TPSA: 491.08 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 13
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2116.23
LogP ≤ 5	18.79
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-fluorobenzaldehyde;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-6-fluoroquinazoline;N-[2-fluoro-4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;3-fluoro-4-(prop-2-enoylamino)benzoic acid;6-fluoro-2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;6-fluoro-1H-quinazolin-2-one;phosphoryl trichloride;urea;hydrochloride?

The IUPAC name of 2-amino-5-fluorobenzaldehyde;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-6-fluoroquinazoline;N-[2-fluoro-4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;3-fluoro-4-(prop-2-enoylamino)benzoic acid;6-fluoro-2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;6-fluoro-1H-quinazolin-2-one;phosphoryl trichloride;urea;hydrochloride (CID 157458148) is 2-amino-5-fluorobenzaldehyde;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-6-fluoroquinazoline;N-[2-fluoro-4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;3-fluoro-4-(prop-2-enoylamino)benzoic acid;6-fluoro-2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;6-fluoro-1H-quinazolin-2-one;phosphoryl trichloride;urea;hydrochloride.

What is the SMILES notation for 2-amino-5-fluorobenzaldehyde;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-6-fluoroquinazoline;N-[2-fluoro-4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;3-fluoro-4-(prop-2-enoylamino)benzoic acid;6-fluoro-2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;6-fluoro-1H-quinazolin-2-one;phosphoryl trichloride;urea;hydrochloride?

The canonical SMILES for 2-amino-5-fluorobenzaldehyde;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-6-fluoroquinazoline;N-[2-fluoro-4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;3-fluoro-4-(prop-2-enoylamino)benzoic acid;6-fluoro-2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;6-fluoro-1H-quinazolin-2-one;phosphoryl trichloride;urea;hydrochloride is C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3ncc4cc(F)ccc4n3)C2)cc1F.C=CC(=O)Nc1ccc(C(=O)O)cc1F.CC(C)(C)OC(=O)N1CC[C@@H](Cc2ncc3cc(F)ccc3n2)C1.CC(C)(C)OC(=O)N1CC[C@@H](N)C1.Cl.Fc1ccc2nc(C[C@@H]3CCNC3)ncc2c1.Fc1ccc2nc(Cl)ncc2c1.NC(N)=O.Nc1ccc(F)cc1C=O.O=P(Cl)(Cl)Cl.O=c1ncc2cc(F)ccc2[nH]1.

What is the InChIKey of 2-amino-5-fluorobenzaldehyde;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-6-fluoroquinazoline;N-[2-fluoro-4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;3-fluoro-4-(prop-2-enoylamino)benzoic acid;6-fluoro-2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;6-fluoro-1H-quinazolin-2-one;phosphoryl trichloride;urea;hydrochloride?

The InChIKey is TYBUMTUNZSVLCE-VYTMYAOCSA-N. The full InChI is InChI=1S/C23H20F2N4O2.C18H22FN3O2.C13H14FN3.C10H8FNO3.C9H18N2O2.C8H4ClFN2.C8H5FN2O.C7H6FNO.CH4N2O.Cl3OP.ClH/c1-2-22(30)28-20-5-3-15(11-18(20)25)23(31)29-8-7-14(13-29)9-21-26-12-16-10-17(24)4-6-19(16)27-21;1-18(2,3)24-17(23)22-7-6-12(11-22)8-16-20-10-13-9-14(19)4-5-15(13)21-16;14-11-1-2-12-10(6-11)8-16-13(17-12)5-9-3-4-15-7-9;1-2-9(13)12-8-4-3-6(10(14)15)5-7(8)11;1-9(2,3)13-8(12)11-5-4-7(10)6-11;9-8-11-4-5-3-6(10)1-2-7(5)12-8;9-6-1-2-7-5(3-6)4-10-8(12)11-7;8-6-1-2-7(9)5(3-6)4-10;2-1(3)4;1-5(2,3)4;/h2-6,10-12,14H,1,7-9,13H2,(H,28,30);4-5,9-10,12H,6-8,11H2,1-3H3;1-2,6,8-9,15H,3-5,7H2;2-5H,1H2,(H,12,13)(H,14,15);7H,4-6,10H2,1-3H3;1-4H;1-4H,(H,10,11,12);1-4H,9H2;(H4,2,3,4);;1H/t14-;12-;9-;;7-;;;;;;/m000.1....../s1.

What are the key properties of 2-amino-5-fluorobenzaldehyde;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-6-fluoroquinazoline;N-[2-fluoro-4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;3-fluoro-4-(prop-2-enoylamino)benzoic acid;6-fluoro-2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;6-fluoro-1H-quinazolin-2-one;phosphoryl trichloride;urea;hydrochloride?

2-amino-5-fluorobenzaldehyde;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-6-fluoroquinazoline;N-[2-fluoro-4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;3-fluoro-4-(prop-2-enoylamino)benzoic acid;6-fluoro-2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;6-fluoro-1H-quinazolin-2-one;phosphoryl trichloride;urea;hydrochloride has a molecular weight of 2116.23 g/mol, XLogP of 18.79, 13 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-fluorobenzaldehyde;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carboxylate;2-chloro-6-fluoroquinazoline;N-[2-fluoro-4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;3-fluoro-4-(prop-2-enoylamino)benzoic acid;6-fluoro-2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;6-fluoro-1H-quinazolin-2-one;phosphoryl trichloride;urea;hydrochloride is sourced from PubChem (CID 157458148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).