7-bromo-6-chloro-8-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(morpholine-4-carbonyl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid;[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-ylquinazolin-2-yl]-morpholin-4-ylmethanone;(2-fluoro-6-methoxyphenyl)boronic acid;methanol;morpholine;prop-2-enoyl chloride;hydrochloride

C112H126BBrCl6F8N18O23 — CID 158286964

About 7-bromo-6-chloro-8-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(morpholine-4-carbonyl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid;[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-ylquinazolin-2-yl]-morpholin-4-ylmethanone;(2-fluoro-6-methoxyphenyl)boronic acid;methanol;morpholine;prop-2-enoyl chloride;hydrochloride

7-bromo-6-chloro-8-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(morpholine-4-carbonyl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid;[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-ylquinazolin-2-yl]-morpholin-4-ylmethanone;(2-fluoro-6-methoxyphenyl)boronic acid;methanol;morpholine;prop-2-enoyl chloride;hydrochloride (PubChem CID 158286964) has the molecular formula C112H126BBrCl6F8N18O23 and a molecular weight of 2547.76 g/mol. Its IUPAC name is 7-bromo-6-chloro-8-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(morpholine-4-carbonyl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid;[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-ylquinazolin-2-yl]-morpholin-4-ylmethanone;(2-fluoro-6-methoxyphenyl)boronic acid;methanol;morpholine;prop-2-enoyl chloride;hydrochloride.

Molecular Properties

• Compound Name: 7-bromo-6-chloro-8-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(morpholine-4-carbonyl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid;[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-ylquinazolin-2-yl]-morpholin-4-ylmethanone;(2-fluoro-6-methoxyphenyl)boronic acid;methanol;morpholine;prop-2-enoyl chloride;hydrochloride
• PubChem CID: 158286964
• Molecular Formula: C112H126BBrCl6F8N18O23
• Molecular Weight: 2547.76 g/mol
• Exact Mass: 2542.65
• IUPAC Name: 7-bromo-6-chloro-8-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(morpholine-4-carbonyl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid;[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-ylquinazolin-2-yl]-morpholin-4-ylmethanone;(2-fluoro-6-methoxyphenyl)boronic acid;methanol;morpholine;prop-2-enoyl chloride;hydrochloride
• SMILES: C1COCCN1.C=CC(=O)Cl.CC(C)(C)OC(=O)N1CCN(c2nc(C(=O)O)nc3c(F)c(Br)c(Cl)cc23)CC1.CO.COc1cccc(F)c1-c1c(Cl)cc2c(N3CCCCC3)nc(C(=O)N3CCOCC3)nc2c1F.COc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(C(=O)N3CCOCC3)nc2c1F.COc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(C(=O)O)nc2c1F.COc1cccc(F)c1B(O)O.Cl
• InChI: InChI=1S/C29H32ClF2N5O5.C25H25ClF2N4O5.C25H25ClF2N4O3.C18H19BrClFN4O4.C7H8BFO3.C4H9NO.C3H3ClO.CH4O.ClH/c1-29(2,3)42-28(39)37-10-8-35(9-11-37)26-17-16-18(30)21(22-19(31)6-5-7-20(22)40-4)23(32)24(17)33-25(34-26)27(38)36-12-14-41-15-13-36;1-25(2,3)37-24(35)32-10-8-31(9-11-32)22-13-12-14(26)17(18-15(27)6-5-7-16(18)36-4)19(28)20(13)29-21(30-22)23(33)34;1-34-18-7-5-6-17(27)20(18)19-16(26)14-15-22(21(19)28)29-23(25(33)32-10-12-35-13-11-32)30-24(15)31-8-3-2-4-9-31;1-18(2,3)29-17(28)25-6-4-24(5-7-25)15-9-8-10(20)11(19)12(21)13(9)22-14(23-15)16(26)27;1-12-6-4-2-3-5(9)7(6)8(10)11;1-3-6-4-2-5-1;1-2-3(4)5;1-2;/h5-7,16H,8-15H2,1-4H3;5-7,12H,8-11H2,1-4H3,(H,33,34);5-7,14H,2-4,8-13H2,1H3;8H,4-7H2,1-3H3,(H,26,27);2-4,10-11H,1H3;5H,1-4H2;2H,1H2;2H,1H3;1H
• InChIKey: NCOSKHKHOGYHME-UHFFFAOYSA-N
• XLogP: 18.49
• TPSA: 474.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 34
• Rotatable Bonds: 17
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2547.76
LogP ≤ 5	18.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-chloro-8-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(morpholine-4-carbonyl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid;[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-ylquinazolin-2-yl]-morpholin-4-ylmethanone;(2-fluoro-6-methoxyphenyl)boronic acid;methanol;morpholine;prop-2-enoyl chloride;hydrochloride?

The IUPAC name of 7-bromo-6-chloro-8-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(morpholine-4-carbonyl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid;[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-ylquinazolin-2-yl]-morpholin-4-ylmethanone;(2-fluoro-6-methoxyphenyl)boronic acid;methanol;morpholine;prop-2-enoyl chloride;hydrochloride (CID 158286964) is 7-bromo-6-chloro-8-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(morpholine-4-carbonyl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid;[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-ylquinazolin-2-yl]-morpholin-4-ylmethanone;(2-fluoro-6-methoxyphenyl)boronic acid;methanol;morpholine;prop-2-enoyl chloride;hydrochloride.

What is the SMILES notation for 7-bromo-6-chloro-8-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(morpholine-4-carbonyl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid;[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-ylquinazolin-2-yl]-morpholin-4-ylmethanone;(2-fluoro-6-methoxyphenyl)boronic acid;methanol;morpholine;prop-2-enoyl chloride;hydrochloride?

The canonical SMILES for 7-bromo-6-chloro-8-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(morpholine-4-carbonyl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid;[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-ylquinazolin-2-yl]-morpholin-4-ylmethanone;(2-fluoro-6-methoxyphenyl)boronic acid;methanol;morpholine;prop-2-enoyl chloride;hydrochloride is C1COCCN1.C=CC(=O)Cl.CC(C)(C)OC(=O)N1CCN(c2nc(C(=O)O)nc3c(F)c(Br)c(Cl)cc23)CC1.CO.COc1cccc(F)c1-c1c(Cl)cc2c(N3CCCCC3)nc(C(=O)N3CCOCC3)nc2c1F.COc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(C(=O)N3CCOCC3)nc2c1F.COc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(C(=O)O)nc2c1F.COc1cccc(F)c1B(O)O.Cl.

What is the InChIKey of 7-bromo-6-chloro-8-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(morpholine-4-carbonyl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid;[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-ylquinazolin-2-yl]-morpholin-4-ylmethanone;(2-fluoro-6-methoxyphenyl)boronic acid;methanol;morpholine;prop-2-enoyl chloride;hydrochloride?

The InChIKey is NCOSKHKHOGYHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClF2N5O5.C25H25ClF2N4O5.C25H25ClF2N4O3.C18H19BrClFN4O4.C7H8BFO3.C4H9NO.C3H3ClO.CH4O.ClH/c1-29(2,3)42-28(39)37-10-8-35(9-11-37)26-17-16-18(30)21(22-19(31)6-5-7-20(22)40-4)23(32)24(17)33-25(34-26)27(38)36-12-14-41-15-13-36;1-25(2,3)37-24(35)32-10-8-31(9-11-32)22-13-12-14(26)17(18-15(27)6-5-7-16(18)36-4)19(28)20(13)29-21(30-22)23(33)34;1-34-18-7-5-6-17(27)20(18)19-16(26)14-15-22(21(19)28)29-23(25(33)32-10-12-35-13-11-32)30-24(15)31-8-3-2-4-9-31;1-18(2,3)29-17(28)25-6-4-24(5-7-25)15-9-8-10(20)11(19)12(21)13(9)22-14(23-15)16(26)27;1-12-6-4-2-3-5(9)7(6)8(10)11;1-3-6-4-2-5-1;1-2-3(4)5;1-2;/h5-7,16H,8-15H2,1-4H3;5-7,12H,8-11H2,1-4H3,(H,33,34);5-7,14H,2-4,8-13H2,1H3;8H,4-7H2,1-3H3,(H,26,27);2-4,10-11H,1H3;5H,1-4H2;2H,1H2;2H,1H3;1H.

What are the key properties of 7-bromo-6-chloro-8-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(morpholine-4-carbonyl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid;[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-ylquinazolin-2-yl]-morpholin-4-ylmethanone;(2-fluoro-6-methoxyphenyl)boronic acid;methanol;morpholine;prop-2-enoyl chloride;hydrochloride?

7-bromo-6-chloro-8-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(morpholine-4-carbonyl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid;[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-ylquinazolin-2-yl]-morpholin-4-ylmethanone;(2-fluoro-6-methoxyphenyl)boronic acid;methanol;morpholine;prop-2-enoyl chloride;hydrochloride has a molecular weight of 2547.76 g/mol, XLogP of 18.49, 17 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-6-chloro-8-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(morpholine-4-carbonyl)quinazolin-4-yl]piperazine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinazoline-2-carboxylic acid;[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-ylquinazolin-2-yl]-morpholin-4-ylmethanone;(2-fluoro-6-methoxyphenyl)boronic acid;methanol;morpholine;prop-2-enoyl chloride;hydrochloride is sourced from PubChem (CID 158286964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).