1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyridin-2-ylethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-yl-2-(2-pyridin-2-ylethyl)quinazoline);[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-ylquinazolin-2-yl]methanamine;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(2-pyridin-2-ylethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-hydroxypyridin-1-ium;prop-2-enoyl chloride;tribromoborane

C140H130BBr3Cl6F10N23O9+ — CID 159629302

About 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyridin-2-ylethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-yl-2-(2-pyridin-2-ylethyl)quinazoline);[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-ylquinazolin-2-yl]methanamine;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(2-pyridin-2-ylethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-hydroxypyridin-1-ium;prop-2-enoyl chloride;tribromoborane

1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyridin-2-ylethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-yl-2-(2-pyridin-2-ylethyl)quinazoline);[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-ylquinazolin-2-yl]methanamine;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(2-pyridin-2-ylethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-hydroxypyridin-1-ium;prop-2-enoyl chloride;tribromoborane (PubChem CID 159629302) has the molecular formula C140H130BBr3Cl6F10N23O9+ and a molecular weight of 2931.95 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyridin-2-ylethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-yl-2-(2-pyridin-2-ylethyl)quinazoline);[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-ylquinazolin-2-yl]methanamine;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(2-pyridin-2-ylethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-hydroxypyridin-1-ium;prop-2-enoyl chloride;tribromoborane.

Molecular Properties

• Compound Name: 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyridin-2-ylethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-yl-2-(2-pyridin-2-ylethyl)quinazoline);[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-ylquinazolin-2-yl]methanamine;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(2-pyridin-2-ylethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-hydroxypyridin-1-ium;prop-2-enoyl chloride;tribromoborane
• PubChem CID: 159629302
• Molecular Formula: C140H130BBr3Cl6F10N23O9+
• Molecular Weight: 2931.95 g/mol
• Exact Mass: 2924.60
• IUPAC Name: 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyridin-2-ylethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-yl-2-(2-pyridin-2-ylethyl)quinazoline);[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-ylquinazolin-2-yl]methanamine;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(2-pyridin-2-ylethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-hydroxypyridin-1-ium;prop-2-enoyl chloride;tribromoborane
• SMILES: BrB(Br)Br.C=CC(=O)Cl.C=CC(=O)N1CCN(c2nc(CCc3ccccn3)nc3c(F)c(-c4c(F)cccc4OC)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(CCc3ccccn3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.COc1cccc(F)c1-c1c(Cl)cc2c(N3CCCCC3)nc(CCc3ccccn3)nc2c1F.COc1cccc(F)c1-c1c(Cl)cc2c(N3CCCCC3)nc(CCc3ccccn3)nc2c1F.COc1cccc(F)c1-c1c(Cl)cc2c(N3CCCCC3)nc(CN)nc2c1F.O[n+]1ccccc1
• InChI: InChI=1S/C29H26ClF2N5O2.C28H24ClF2N5O2.2C27H25ClF2N4O.C21H21ClF2N4O.C5H6NO.C3H3ClO.BBr3/c1-3-24(38)36-13-15-37(16-14-36)29-19-17-20(30)25(26-21(31)8-6-9-22(26)39-2)27(32)28(19)34-23(35-29)11-10-18-7-4-5-12-33-18;1-2-23(38)35-12-14-36(15-13-35)28-18-16-19(29)24(25-20(30)7-5-8-21(25)37)26(31)27(18)33-22(34-28)10-9-17-6-3-4-11-32-17;2*1-35-21-10-7-9-20(29)24(21)23-19(28)16-18-26(25(23)30)32-22(12-11-17-8-3-4-13-31-17)33-27(18)34-14-5-2-6-15-34;1-29-15-7-5-6-14(23)18(15)17-13(22)10-12-20(19(17)24)26-16(11-25)27-21(12)28-8-3-2-4-9-28;7-6-4-2-1-3-5-6;1-2-3(4)5;2-1(3)4/h3-9,12,17H,1,10-11,13-16H2,2H3;2-8,11,16,37H,1,9-10,12-15H2;2*3-4,7-10,13,16H,2,5-6,11-12,14-15H2,1H3;5-7,10H,2-4,8-9,11,25H2,1H3;1-5,7H;2H,1H2;/q;;;;;+1
• InChIKey: FGYUHANVDPJWRL-UHFFFAOYSA-N
• XLogP: 31.01
• TPSA: 361.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 29
• Rotatable Bonds: 30
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2931.95
LogP ≤ 5	31.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyridin-2-ylethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-yl-2-(2-pyridin-2-ylethyl)quinazoline);[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-ylquinazolin-2-yl]methanamine;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(2-pyridin-2-ylethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-hydroxypyridin-1-ium;prop-2-enoyl chloride;tribromoborane?

The IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyridin-2-ylethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-yl-2-(2-pyridin-2-ylethyl)quinazoline);[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-ylquinazolin-2-yl]methanamine;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(2-pyridin-2-ylethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-hydroxypyridin-1-ium;prop-2-enoyl chloride;tribromoborane (CID 159629302) is 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyridin-2-ylethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-yl-2-(2-pyridin-2-ylethyl)quinazoline);[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-ylquinazolin-2-yl]methanamine;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(2-pyridin-2-ylethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-hydroxypyridin-1-ium;prop-2-enoyl chloride;tribromoborane.

What is the SMILES notation for 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyridin-2-ylethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-yl-2-(2-pyridin-2-ylethyl)quinazoline);[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-ylquinazolin-2-yl]methanamine;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(2-pyridin-2-ylethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-hydroxypyridin-1-ium;prop-2-enoyl chloride;tribromoborane?

The canonical SMILES for 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyridin-2-ylethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-yl-2-(2-pyridin-2-ylethyl)quinazoline);[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-ylquinazolin-2-yl]methanamine;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(2-pyridin-2-ylethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-hydroxypyridin-1-ium;prop-2-enoyl chloride;tribromoborane is BrB(Br)Br.C=CC(=O)Cl.C=CC(=O)N1CCN(c2nc(CCc3ccccn3)nc3c(F)c(-c4c(F)cccc4OC)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(CCc3ccccn3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.COc1cccc(F)c1-c1c(Cl)cc2c(N3CCCCC3)nc(CCc3ccccn3)nc2c1F.COc1cccc(F)c1-c1c(Cl)cc2c(N3CCCCC3)nc(CCc3ccccn3)nc2c1F.COc1cccc(F)c1-c1c(Cl)cc2c(N3CCCCC3)nc(CN)nc2c1F.O[n+]1ccccc1.

What is the InChIKey of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyridin-2-ylethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-yl-2-(2-pyridin-2-ylethyl)quinazoline);[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-ylquinazolin-2-yl]methanamine;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(2-pyridin-2-ylethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-hydroxypyridin-1-ium;prop-2-enoyl chloride;tribromoborane?

The InChIKey is FGYUHANVDPJWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF2N5O2.C28H24ClF2N5O2.2C27H25ClF2N4O.C21H21ClF2N4O.C5H6NO.C3H3ClO.BBr3/c1-3-24(38)36-13-15-37(16-14-36)29-19-17-20(30)25(26-21(31)8-6-9-22(26)39-2)27(32)28(19)34-23(35-29)11-10-18-7-4-5-12-33-18;1-2-23(38)35-12-14-36(15-13-35)28-18-16-19(29)24(25-20(30)7-5-8-21(25)37)26(31)27(18)33-22(34-28)10-9-17-6-3-4-11-32-17;2*1-35-21-10-7-9-20(29)24(21)23-19(28)16-18-26(25(23)30)32-22(12-11-17-8-3-4-13-31-17)33-27(18)34-14-5-2-6-15-34;1-29-15-7-5-6-14(23)18(15)17-13(22)10-12-20(19(17)24)26-16(11-25)27-21(12)28-8-3-2-4-9-28;7-6-4-2-1-3-5-6;1-2-3(4)5;2-1(3)4/h3-9,12,17H,1,10-11,13-16H2,2H3;2-8,11,16,37H,1,9-10,12-15H2;2*3-4,7-10,13,16H,2,5-6,11-12,14-15H2,1H3;5-7,10H,2-4,8-9,11,25H2,1H3;1-5,7H;2H,1H2;/q;;;;;+1;;.

What are the key properties of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyridin-2-ylethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-yl-2-(2-pyridin-2-ylethyl)quinazoline);[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-ylquinazolin-2-yl]methanamine;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(2-pyridin-2-ylethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-hydroxypyridin-1-ium;prop-2-enoyl chloride;tribromoborane?

1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyridin-2-ylethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-yl-2-(2-pyridin-2-ylethyl)quinazoline);[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-ylquinazolin-2-yl]methanamine;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(2-pyridin-2-ylethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-hydroxypyridin-1-ium;prop-2-enoyl chloride;tribromoborane has a molecular weight of 2931.95 g/mol, XLogP of 31.01, 30 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyridin-2-ylethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-yl-2-(2-pyridin-2-ylethyl)quinazoline);[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-piperidin-1-ylquinazolin-2-yl]methanamine;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-(2-pyridin-2-ylethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-hydroxypyridin-1-ium;prop-2-enoyl chloride;tribromoborane is sourced from PubChem (CID 159629302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).