tert-butyl 3-[2-[4-(3-chloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]ethynyl]pyrrolidine-1-carboxylate;tert-butyl 3-ethynylpyrrolidine-1-carboxylate;4-(3-chloro-2-fluoroanilino)-6-nitroquinazolin-7-ol;N-(3-chloro-2-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;N-(3-chloro-2-fluorophenyl)-7-methyl-6-nitroquinazolin-4-amine;N-(3-chloro-2-fluorophenyl)-7-[2-(1-methylpyrrolidin-3-yl)ethynyl]-6-nitroquinazolin-4-amine;N-(3-chloro-2-fluorophenyl)-6-nitro-7-(2-pyrrolidin-3-ylethynyl)quinazolin-4-amine

C120H97Cl6F7N28O17 — CID 167705448

About tert-butyl 3-[2-[4-(3-chloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]ethynyl]pyrrolidine-1-carboxylate;tert-butyl 3-ethynylpyrrolidine-1-carboxylate;4-(3-chloro-2-fluoroanilino)-6-nitroquinazolin-7-ol;N-(3-chloro-2-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;N-(3-chloro-2-fluorophenyl)-7-methyl-6-nitroquinazolin-4-amine;N-(3-chloro-2-fluorophenyl)-7-[2-(1-methylpyrrolidin-3-yl)ethynyl]-6-nitroquinazolin-4-amine;N-(3-chloro-2-fluorophenyl)-6-nitro-7-(2-pyrrolidin-3-ylethynyl)quinazolin-4-amine

tert-butyl 3-[2-[4-(3-chloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]ethynyl]pyrrolidine-1-carboxylate;tert-butyl 3-ethynylpyrrolidine-1-carboxylate;4-(3-chloro-2-fluoroanilino)-6-nitroquinazolin-7-ol;N-(3-chloro-2-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;N-(3-chloro-2-fluorophenyl)-7-methyl-6-nitroquinazolin-4-amine;N-(3-chloro-2-fluorophenyl)-7-[2-(1-methylpyrrolidin-3-yl)ethynyl]-6-nitroquinazolin-4-amine;N-(3-chloro-2-fluorophenyl)-6-nitro-7-(2-pyrrolidin-3-ylethynyl)quinazolin-4-amine (PubChem CID 167705448) has the molecular formula C120H97Cl6F7N28O17 and a molecular weight of 2548.98 g/mol. Its IUPAC name is tert-butyl 3-[2-[4-(3-chloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]ethynyl]pyrrolidine-1-carboxylate;tert-butyl 3-ethynylpyrrolidine-1-carboxylate;4-(3-chloro-2-fluoroanilino)-6-nitroquinazolin-7-ol;N-(3-chloro-2-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;N-(3-chloro-2-fluorophenyl)-7-methyl-6-nitroquinazolin-4-amine;N-(3-chloro-2-fluorophenyl)-7-[2-(1-methylpyrrolidin-3-yl)ethynyl]-6-nitroquinazolin-4-amine;N-(3-chloro-2-fluorophenyl)-6-nitro-7-(2-pyrrolidin-3-ylethynyl)quinazolin-4-amine.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[4-(3-chloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]ethynyl]pyrrolidine-1-carboxylate;tert-butyl 3-ethynylpyrrolidine-1-carboxylate;4-(3-chloro-2-fluoroanilino)-6-nitroquinazolin-7-ol;N-(3-chloro-2-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;N-(3-chloro-2-fluorophenyl)-7-methyl-6-nitroquinazolin-4-amine;N-(3-chloro-2-fluorophenyl)-7-[2-(1-methylpyrrolidin-3-yl)ethynyl]-6-nitroquinazolin-4-amine;N-(3-chloro-2-fluorophenyl)-6-nitro-7-(2-pyrrolidin-3-ylethynyl)quinazolin-4-amine
• PubChem CID: 167705448
• Molecular Formula: C120H97Cl6F7N28O17
• Molecular Weight: 2548.98 g/mol
• Exact Mass: 2544.56
• IUPAC Name: tert-butyl 3-[2-[4-(3-chloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]ethynyl]pyrrolidine-1-carboxylate;tert-butyl 3-ethynylpyrrolidine-1-carboxylate;4-(3-chloro-2-fluoroanilino)-6-nitroquinazolin-7-ol;N-(3-chloro-2-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;N-(3-chloro-2-fluorophenyl)-7-methyl-6-nitroquinazolin-4-amine;N-(3-chloro-2-fluorophenyl)-7-[2-(1-methylpyrrolidin-3-yl)ethynyl]-6-nitroquinazolin-4-amine;N-(3-chloro-2-fluorophenyl)-6-nitro-7-(2-pyrrolidin-3-ylethynyl)quinazolin-4-amine
• SMILES: C#CC1CCN(C(=O)OC(C)(C)C)C1.CC(C)(C)OC(=O)N1CCC(C#Cc2cc3ncnc(Nc4cccc(Cl)c4F)c3cc2[N+](=O)[O-])C1.CN1CCC(C#Cc2cc3ncnc(Nc4cccc(Cl)c4F)c3cc2[N+](=O)[O-])C1.Cc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1[N+](=O)[O-].O=[N+]([O-])c1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1C#CC1CCNC1.O=[N+]([O-])c1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1F.O=[N+]([O-])c1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1O
• InChI: InChI=1S/C25H23ClFN5O4.C21H17ClFN5O2.C20H15ClFN5O2.C15H10ClFN4O2.C14H7ClF2N4O2.C14H8ClFN4O3.C11H17NO2/c1-25(2,3)36-24(33)31-10-9-15(13-31)7-8-16-11-20-17(12-21(16)32(34)35)23(29-14-28-20)30-19-6-4-5-18(26)22(19)27;1-27-8-7-13(11-27)5-6-14-9-18-15(10-19(14)28(29)30)21(25-12-24-18)26-17-4-2-3-16(22)20(17)23;21-15-2-1-3-16(19(15)22)26-20-14-9-18(27(28)29)13(8-17(14)24-11-25-20)5-4-12-6-7-23-10-12;1-8-5-12-9(6-13(8)21(22)23)15(19-7-18-12)20-11-4-2-3-10(16)14(11)17;15-8-2-1-3-10(13(8)17)20-14-7-4-12(21(22)23)9(16)5-11(7)18-6-19-14;15-8-2-1-3-9(13(8)16)19-14-7-4-11(20(22)23)12(21)5-10(7)17-6-18-14;1-5-9-6-7-12(8-9)10(13)14-11(2,3)4/h4-6,11-12,14-15H,9-10,13H2,1-3H3,(H,28,29,30);2-4,9-10,12-13H,7-8,11H2,1H3,(H,24,25,26);1-3,8-9,11-12,23H,6-7,10H2,(H,24,25,26);2-7H,1H3,(H,18,19,20);1-6H,(H,18,19,20);1-6,21H,(H,17,18,19);1,9H,6-8H2,2-4H3
• InChIKey: ZAONRDRGFMMMSJ-UHFFFAOYSA-N
• XLogP: 28.35
• TPSA: 580.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 37
• Rotatable Bonds: 18
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2548.98
LogP ≤ 5	28.35
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[4-(3-chloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]ethynyl]pyrrolidine-1-carboxylate;tert-butyl 3-ethynylpyrrolidine-1-carboxylate;4-(3-chloro-2-fluoroanilino)-6-nitroquinazolin-7-ol;N-(3-chloro-2-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;N-(3-chloro-2-fluorophenyl)-7-methyl-6-nitroquinazolin-4-amine;N-(3-chloro-2-fluorophenyl)-7-[2-(1-methylpyrrolidin-3-yl)ethynyl]-6-nitroquinazolin-4-amine;N-(3-chloro-2-fluorophenyl)-6-nitro-7-(2-pyrrolidin-3-ylethynyl)quinazolin-4-amine?

The IUPAC name of tert-butyl 3-[2-[4-(3-chloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]ethynyl]pyrrolidine-1-carboxylate;tert-butyl 3-ethynylpyrrolidine-1-carboxylate;4-(3-chloro-2-fluoroanilino)-6-nitroquinazolin-7-ol;N-(3-chloro-2-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;N-(3-chloro-2-fluorophenyl)-7-methyl-6-nitroquinazolin-4-amine;N-(3-chloro-2-fluorophenyl)-7-[2-(1-methylpyrrolidin-3-yl)ethynyl]-6-nitroquinazolin-4-amine;N-(3-chloro-2-fluorophenyl)-6-nitro-7-(2-pyrrolidin-3-ylethynyl)quinazolin-4-amine (CID 167705448) is tert-butyl 3-[2-[4-(3-chloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]ethynyl]pyrrolidine-1-carboxylate;tert-butyl 3-ethynylpyrrolidine-1-carboxylate;4-(3-chloro-2-fluoroanilino)-6-nitroquinazolin-7-ol;N-(3-chloro-2-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;N-(3-chloro-2-fluorophenyl)-7-methyl-6-nitroquinazolin-4-amine;N-(3-chloro-2-fluorophenyl)-7-[2-(1-methylpyrrolidin-3-yl)ethynyl]-6-nitroquinazolin-4-amine;N-(3-chloro-2-fluorophenyl)-6-nitro-7-(2-pyrrolidin-3-ylethynyl)quinazolin-4-amine.

What is the SMILES notation for tert-butyl 3-[2-[4-(3-chloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]ethynyl]pyrrolidine-1-carboxylate;tert-butyl 3-ethynylpyrrolidine-1-carboxylate;4-(3-chloro-2-fluoroanilino)-6-nitroquinazolin-7-ol;N-(3-chloro-2-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;N-(3-chloro-2-fluorophenyl)-7-methyl-6-nitroquinazolin-4-amine;N-(3-chloro-2-fluorophenyl)-7-[2-(1-methylpyrrolidin-3-yl)ethynyl]-6-nitroquinazolin-4-amine;N-(3-chloro-2-fluorophenyl)-6-nitro-7-(2-pyrrolidin-3-ylethynyl)quinazolin-4-amine?

The canonical SMILES for tert-butyl 3-[2-[4-(3-chloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]ethynyl]pyrrolidine-1-carboxylate;tert-butyl 3-ethynylpyrrolidine-1-carboxylate;4-(3-chloro-2-fluoroanilino)-6-nitroquinazolin-7-ol;N-(3-chloro-2-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;N-(3-chloro-2-fluorophenyl)-7-methyl-6-nitroquinazolin-4-amine;N-(3-chloro-2-fluorophenyl)-7-[2-(1-methylpyrrolidin-3-yl)ethynyl]-6-nitroquinazolin-4-amine;N-(3-chloro-2-fluorophenyl)-6-nitro-7-(2-pyrrolidin-3-ylethynyl)quinazolin-4-amine is C#CC1CCN(C(=O)OC(C)(C)C)C1.CC(C)(C)OC(=O)N1CCC(C#Cc2cc3ncnc(Nc4cccc(Cl)c4F)c3cc2[N+](=O)[O-])C1.CN1CCC(C#Cc2cc3ncnc(Nc4cccc(Cl)c4F)c3cc2[N+](=O)[O-])C1.Cc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1[N+](=O)[O-].O=[N+]([O-])c1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1C#CC1CCNC1.O=[N+]([O-])c1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1F.O=[N+]([O-])c1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1O.

What is the InChIKey of tert-butyl 3-[2-[4-(3-chloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]ethynyl]pyrrolidine-1-carboxylate;tert-butyl 3-ethynylpyrrolidine-1-carboxylate;4-(3-chloro-2-fluoroanilino)-6-nitroquinazolin-7-ol;N-(3-chloro-2-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;N-(3-chloro-2-fluorophenyl)-7-methyl-6-nitroquinazolin-4-amine;N-(3-chloro-2-fluorophenyl)-7-[2-(1-methylpyrrolidin-3-yl)ethynyl]-6-nitroquinazolin-4-amine;N-(3-chloro-2-fluorophenyl)-6-nitro-7-(2-pyrrolidin-3-ylethynyl)quinazolin-4-amine?

The InChIKey is ZAONRDRGFMMMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN5O4.C21H17ClFN5O2.C20H15ClFN5O2.C15H10ClFN4O2.C14H7ClF2N4O2.C14H8ClFN4O3.C11H17NO2/c1-25(2,3)36-24(33)31-10-9-15(13-31)7-8-16-11-20-17(12-21(16)32(34)35)23(29-14-28-20)30-19-6-4-5-18(26)22(19)27;1-27-8-7-13(11-27)5-6-14-9-18-15(10-19(14)28(29)30)21(25-12-24-18)26-17-4-2-3-16(22)20(17)23;21-15-2-1-3-16(19(15)22)26-20-14-9-18(27(28)29)13(8-17(14)24-11-25-20)5-4-12-6-7-23-10-12;1-8-5-12-9(6-13(8)21(22)23)15(19-7-18-12)20-11-4-2-3-10(16)14(11)17;15-8-2-1-3-10(13(8)17)20-14-7-4-12(21(22)23)9(16)5-11(7)18-6-19-14;15-8-2-1-3-9(13(8)16)19-14-7-4-11(20(22)23)12(21)5-10(7)17-6-18-14;1-5-9-6-7-12(8-9)10(13)14-11(2,3)4/h4-6,11-12,14-15H,9-10,13H2,1-3H3,(H,28,29,30);2-4,9-10,12-13H,7-8,11H2,1H3,(H,24,25,26);1-3,8-9,11-12,23H,6-7,10H2,(H,24,25,26);2-7H,1H3,(H,18,19,20);1-6H,(H,18,19,20);1-6,21H,(H,17,18,19);1,9H,6-8H2,2-4H3.

What are the key properties of tert-butyl 3-[2-[4-(3-chloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]ethynyl]pyrrolidine-1-carboxylate;tert-butyl 3-ethynylpyrrolidine-1-carboxylate;4-(3-chloro-2-fluoroanilino)-6-nitroquinazolin-7-ol;N-(3-chloro-2-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;N-(3-chloro-2-fluorophenyl)-7-methyl-6-nitroquinazolin-4-amine;N-(3-chloro-2-fluorophenyl)-7-[2-(1-methylpyrrolidin-3-yl)ethynyl]-6-nitroquinazolin-4-amine;N-(3-chloro-2-fluorophenyl)-6-nitro-7-(2-pyrrolidin-3-ylethynyl)quinazolin-4-amine?

tert-butyl 3-[2-[4-(3-chloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]ethynyl]pyrrolidine-1-carboxylate;tert-butyl 3-ethynylpyrrolidine-1-carboxylate;4-(3-chloro-2-fluoroanilino)-6-nitroquinazolin-7-ol;N-(3-chloro-2-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;N-(3-chloro-2-fluorophenyl)-7-methyl-6-nitroquinazolin-4-amine;N-(3-chloro-2-fluorophenyl)-7-[2-(1-methylpyrrolidin-3-yl)ethynyl]-6-nitroquinazolin-4-amine;N-(3-chloro-2-fluorophenyl)-6-nitro-7-(2-pyrrolidin-3-ylethynyl)quinazolin-4-amine has a molecular weight of 2548.98 g/mol, XLogP of 28.35, 18 rotatable bonds, 8 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[4-(3-chloro-2-fluoroanilino)-6-nitroquinazolin-7-yl]ethynyl]pyrrolidine-1-carboxylate;tert-butyl 3-ethynylpyrrolidine-1-carboxylate;4-(3-chloro-2-fluoroanilino)-6-nitroquinazolin-7-ol;N-(3-chloro-2-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;N-(3-chloro-2-fluorophenyl)-7-methyl-6-nitroquinazolin-4-amine;N-(3-chloro-2-fluorophenyl)-7-[2-(1-methylpyrrolidin-3-yl)ethynyl]-6-nitroquinazolin-4-amine;N-(3-chloro-2-fluorophenyl)-6-nitro-7-(2-pyrrolidin-3-ylethynyl)quinazolin-4-amine is sourced from PubChem (CID 167705448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).