1-[4-[6-chloro-2-cyclobutyloxy-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-cyclohexyloxy-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[(1-ethylpiperidin-4-yl)amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpyrrolidin-3-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C137H141Cl5F9N27O12 — CID 157109775

About 1-[4-[6-chloro-2-cyclobutyloxy-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-cyclohexyloxy-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[(1-ethylpiperidin-4-yl)amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpyrrolidin-3-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-2-cyclobutyloxy-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-cyclohexyloxy-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[(1-ethylpiperidin-4-yl)amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpyrrolidin-3-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 157109775) has the molecular formula C137H141Cl5F9N27O12 and a molecular weight of 2706.06 g/mol. Its IUPAC name is 1-[4-[6-chloro-2-cyclobutyloxy-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-cyclohexyloxy-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[(1-ethylpiperidin-4-yl)amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpyrrolidin-3-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-chloro-2-cyclobutyloxy-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-cyclohexyloxy-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[(1-ethylpiperidin-4-yl)amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpyrrolidin-3-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 157109775
• Molecular Formula: C137H141Cl5F9N27O12
• Molecular Weight: 2706.06 g/mol
• Exact Mass: 2701.96
• IUPAC Name: 1-[4-[6-chloro-2-cyclobutyloxy-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-cyclohexyloxy-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[(1-ethylpiperidin-4-yl)amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpyrrolidin-3-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(NC3CCN(C4CC4)CC3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(NC3CCN(CC)CC3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(OC3CCC3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(OC3CCCCC3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(OC3CCN(C)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1
• InChI: InChI=1S/C31H34ClFN8O.C28H31ClF2N6O2.C27H27ClF2N4O3.C26H26ClF2N5O3.C25H23ClF2N4O3/c1-3-25(42)40-12-14-41(15-13-40)30-21-16-23(32)27(26-18(2)4-7-24-22(26)17-34-38-24)28(33)29(21)36-31(37-30)35-19-8-10-39(11-9-19)20-5-6-20;1-3-22(39)36-12-14-37(15-13-36)27-18-16-19(29)23(24-20(30)6-5-7-21(24)38)25(31)26(18)33-28(34-27)32-17-8-10-35(4-2)11-9-17;1-2-21(36)33-11-13-34(14-12-33)26-17-15-18(28)22(23-19(29)9-6-10-20(23)35)24(30)25(17)31-27(32-26)37-16-7-4-3-5-8-16;1-3-20(36)33-9-11-34(12-10-33)25-16-13-17(27)21(22-18(28)5-4-6-19(22)35)23(29)24(16)30-26(31-25)37-15-7-8-32(2)14-15;1-2-19(34)31-9-11-32(12-10-31)24-15-13-16(26)20(21-17(27)7-4-8-18(21)33)22(28)23(15)29-25(30-24)35-14-5-3-6-14/h3-4,7,16-17,19-20H,1,5-6,8-15H2,2H3,(H,34,38)(H,35,36,37);3,5-7,16-17,38H,1,4,8-15H2,2H3,(H,32,33,34);2,6,9-10,15-16,35H,1,3-5,7-8,11-14H2;3-6,13,15,35H,1,7-12,14H2,2H3;2,4,7-8,13-14,33H,1,3,5-6,9-12H2
• InChIKey: AGSDGZVZDYBORG-UHFFFAOYSA-N
• XLogP: 23.84
• TPSA: 417.72 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 33
• Rotatable Bonds: 27
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2706.06
LogP ≤ 5	23.84
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-2-cyclobutyloxy-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-cyclohexyloxy-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[(1-ethylpiperidin-4-yl)amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpyrrolidin-3-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[6-chloro-2-cyclobutyloxy-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-cyclohexyloxy-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[(1-ethylpiperidin-4-yl)amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpyrrolidin-3-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 157109775) is 1-[4-[6-chloro-2-cyclobutyloxy-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-cyclohexyloxy-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[(1-ethylpiperidin-4-yl)amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpyrrolidin-3-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[6-chloro-2-cyclobutyloxy-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-cyclohexyloxy-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[(1-ethylpiperidin-4-yl)amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpyrrolidin-3-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[6-chloro-2-cyclobutyloxy-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-cyclohexyloxy-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[(1-ethylpiperidin-4-yl)amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpyrrolidin-3-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(NC3CCN(C4CC4)CC3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(NC3CCN(CC)CC3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(OC3CCC3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(OC3CCCCC3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(OC3CCN(C)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.

What is the InChIKey of 1-[4-[6-chloro-2-cyclobutyloxy-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-cyclohexyloxy-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[(1-ethylpiperidin-4-yl)amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpyrrolidin-3-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is AGSDGZVZDYBORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClFN8O.C28H31ClF2N6O2.C27H27ClF2N4O3.C26H26ClF2N5O3.C25H23ClF2N4O3/c1-3-25(42)40-12-14-41(15-13-40)30-21-16-23(32)27(26-18(2)4-7-24-22(26)17-34-38-24)28(33)29(21)36-31(37-30)35-19-8-10-39(11-9-19)20-5-6-20;1-3-22(39)36-12-14-37(15-13-36)27-18-16-19(29)23(24-20(30)6-5-7-21(24)38)25(31)26(18)33-28(34-27)32-17-8-10-35(4-2)11-9-17;1-2-21(36)33-11-13-34(14-12-33)26-17-15-18(28)22(23-19(29)9-6-10-20(23)35)24(30)25(17)31-27(32-26)37-16-7-4-3-5-8-16;1-3-20(36)33-9-11-34(12-10-33)25-16-13-17(27)21(22-18(28)5-4-6-19(22)35)23(29)24(16)30-26(31-25)37-15-7-8-32(2)14-15;1-2-19(34)31-9-11-32(12-10-31)24-15-13-16(26)20(21-17(27)7-4-8-18(21)33)22(28)23(15)29-25(30-24)35-14-5-3-6-14/h3-4,7,16-17,19-20H,1,5-6,8-15H2,2H3,(H,34,38)(H,35,36,37);3,5-7,16-17,38H,1,4,8-15H2,2H3,(H,32,33,34);2,6,9-10,15-16,35H,1,3-5,7-8,11-14H2;3-6,13,15,35H,1,7-12,14H2,2H3;2,4,7-8,13-14,33H,1,3,5-6,9-12H2.

What are the key properties of 1-[4-[6-chloro-2-cyclobutyloxy-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-cyclohexyloxy-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[(1-ethylpiperidin-4-yl)amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpyrrolidin-3-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[6-chloro-2-cyclobutyloxy-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-cyclohexyloxy-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[(1-ethylpiperidin-4-yl)amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpyrrolidin-3-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 2706.06 g/mol, XLogP of 23.84, 27 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-chloro-2-cyclobutyloxy-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-cyclohexyloxy-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[(1-ethylpiperidin-4-yl)amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpyrrolidin-3-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 157109775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).