1-[4-[6-chloro-2-[3-(4-cyclopropylpiperazin-1-yl)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-2-[[1-(2-fluoropropyl)piperidin-4-yl]amino]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2-pyrimidin-2-ylethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C121H129Cl4F7N30O7 — CID 160525833

About 1-[4-[6-chloro-2-[3-(4-cyclopropylpiperazin-1-yl)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-2-[[1-(2-fluoropropyl)piperidin-4-yl]amino]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2-pyrimidin-2-ylethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-2-[3-(4-cyclopropylpiperazin-1-yl)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-2-[[1-(2-fluoropropyl)piperidin-4-yl]amino]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2-pyrimidin-2-ylethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 160525833) has the molecular formula C121H129Cl4F7N30O7 and a molecular weight of 2390.36 g/mol. Its IUPAC name is 1-[4-[6-chloro-2-[3-(4-cyclopropylpiperazin-1-yl)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-2-[[1-(2-fluoropropyl)piperidin-4-yl]amino]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2-pyrimidin-2-ylethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-chloro-2-[3-(4-cyclopropylpiperazin-1-yl)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-2-[[1-(2-fluoropropyl)piperidin-4-yl]amino]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2-pyrimidin-2-ylethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 160525833
• Molecular Formula: C121H129Cl4F7N30O7
• Molecular Weight: 2390.36 g/mol
• Exact Mass: 2386.93
• IUPAC Name: 1-[4-[6-chloro-2-[3-(4-cyclopropylpiperazin-1-yl)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-2-[[1-(2-fluoropropyl)piperidin-4-yl]amino]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2-pyrimidin-2-ylethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(N3CC(N4CCN(C5CC5)CC4)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(NC3CCN(CC(C)F)CC3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(NCCc3ncccn3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(OCCN3CCN(C4CC4)CC3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1
• InChI: InChI=1S/C31H35ClF2N8O.C31H34ClF2N7O2.C30H33ClF2N6O3.C29H27ClFN9O/c1-4-25(43)41-11-13-42(14-12-41)30-21-15-23(32)27(26-18(2)5-6-24-22(26)16-35-39-24)28(34)29(21)37-31(38-30)36-20-7-9-40(10-8-20)17-19(3)33;1-2-25(43)39-12-14-40(15-13-39)30-21-16-22(32)26(27-23(33)4-3-5-24(27)42)28(34)29(21)35-31(36-30)41-17-20(18-41)38-10-8-37(9-11-38)19-6-7-19;1-2-24(41)38-12-14-39(15-13-38)29-20-18-21(31)25(26-22(32)4-3-5-23(26)40)27(33)28(20)34-30(35-29)42-17-16-36-8-10-37(11-9-36)19-6-7-19;1-3-23(41)39-11-13-40(14-12-39)28-18-15-20(30)25(24-17(2)5-6-21-19(24)16-35-38-21)26(31)27(18)36-29(37-28)34-10-7-22-32-8-4-9-33-22/h4-6,15-16,19-20H,1,7-14,17H2,2-3H3,(H,35,39)(H,36,37,38);2-5,16,19-20,42H,1,6-15,17-18H2;2-5,18-19,40H,1,6-17H2;3-6,8-9,15-16H,1,7,10-14H2,2H3,(H,35,38)(H,34,36,37)
• InChIKey: QUWLDVQNBMQBAM-UHFFFAOYSA-N
• XLogP: 17.56
• TPSA: 373.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 31
• Rotatable Bonds: 28
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2390.36
LogP ≤ 5	17.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	31

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-[3-(4-cyclopropylpiperazin-1-yl)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-2-[[1-(2-fluoropropyl)piperidin-4-yl]amino]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2-pyrimidin-2-ylethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[6-chloro-2-[3-(4-cyclopropylpiperazin-1-yl)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-2-[[1-(2-fluoropropyl)piperidin-4-yl]amino]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2-pyrimidin-2-ylethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 160525833) is 1-[4-[6-chloro-2-[3-(4-cyclopropylpiperazin-1-yl)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-2-[[1-(2-fluoropropyl)piperidin-4-yl]amino]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2-pyrimidin-2-ylethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[6-chloro-2-[3-(4-cyclopropylpiperazin-1-yl)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-2-[[1-(2-fluoropropyl)piperidin-4-yl]amino]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2-pyrimidin-2-ylethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[6-chloro-2-[3-(4-cyclopropylpiperazin-1-yl)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-2-[[1-(2-fluoropropyl)piperidin-4-yl]amino]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2-pyrimidin-2-ylethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(N3CC(N4CCN(C5CC5)CC4)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(NC3CCN(CC(C)F)CC3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(NCCc3ncccn3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(OCCN3CCN(C4CC4)CC3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.

What is the InChIKey of 1-[4-[6-chloro-2-[3-(4-cyclopropylpiperazin-1-yl)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-2-[[1-(2-fluoropropyl)piperidin-4-yl]amino]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2-pyrimidin-2-ylethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is QUWLDVQNBMQBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClF2N8O.C31H34ClF2N7O2.C30H33ClF2N6O3.C29H27ClFN9O/c1-4-25(43)41-11-13-42(14-12-41)30-21-15-23(32)27(26-18(2)5-6-24-22(26)16-35-39-24)28(34)29(21)37-31(38-30)36-20-7-9-40(10-8-20)17-19(3)33;1-2-25(43)39-12-14-40(15-13-39)30-21-16-22(32)26(27-23(33)4-3-5-24(27)42)28(34)29(21)35-31(36-30)41-17-20(18-41)38-10-8-37(9-11-38)19-6-7-19;1-2-24(41)38-12-14-39(15-13-38)29-20-18-21(31)25(26-22(32)4-3-5-23(26)40)27(33)28(20)34-30(35-29)42-17-16-36-8-10-37(11-9-36)19-6-7-19;1-3-23(41)39-11-13-40(14-12-39)28-18-15-20(30)25(24-17(2)5-6-21-19(24)16-35-38-21)26(31)27(18)36-29(37-28)34-10-7-22-32-8-4-9-33-22/h4-6,15-16,19-20H,1,7-14,17H2,2-3H3,(H,35,39)(H,36,37,38);2-5,16,19-20,42H,1,6-15,17-18H2;2-5,18-19,40H,1,6-17H2;3-6,8-9,15-16H,1,7,10-14H2,2H3,(H,35,38)(H,34,36,37).

What are the key properties of 1-[4-[6-chloro-2-[3-(4-cyclopropylpiperazin-1-yl)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-2-[[1-(2-fluoropropyl)piperidin-4-yl]amino]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2-pyrimidin-2-ylethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[6-chloro-2-[3-(4-cyclopropylpiperazin-1-yl)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-2-[[1-(2-fluoropropyl)piperidin-4-yl]amino]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2-pyrimidin-2-ylethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 2390.36 g/mol, XLogP of 17.56, 28 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-chloro-2-[3-(4-cyclopropylpiperazin-1-yl)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-2-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-2-[[1-(2-fluoropropyl)piperidin-4-yl]amino]-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2-pyrimidin-2-ylethylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 160525833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).