1-[4-[6-chloro-2-(1-ethylpyrrolidin-3-yl)oxy-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-[3-(4-fluoro-4-methylpiperidin-1-yl)azetidin-1-yl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpyrrol-3-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(3-piperidin-1-ylazetidin-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C112H113Cl4F9N22O10 — CID 160739580

IUPAC1-[4-[6-chloro-2-(1-ethylpyrrolidin-3-yl)oxy-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-[3-(4-fluoro-4-methylpiperidin-1-yl)azetidin-1-yl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpyrrol-3-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(3-piperidin-1-ylazetidin-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(N3CC(N4CCC(C)(F)CC4)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(N3CC(N4CCCCC4)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(OC3CCN(CC)C3)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
InChIInChI=1S/C30H32ClF3N6O2.C29H31ClF2N6O2.C27H28ClF2N5O3.C26H22ClF2N5O3/c1-3-23(42)38-11-13-39(14-12-38)28-19-15-20(31)24(25-21(32)5-4-6-22(25)41)26(33)27(19)35-29(36-28)40-16-18(17-40)37-9-7-30(2,34)8-10-37;1-2-23(40)36-11-13-37(14-12-36)28-19-15-20(30)24(25-21(31)7-6-8-22(25)39)26(32)27(19)33-29(34-28)38-16-18(17-38)35-9-4-3-5-10-35;1-3-21(37)34-10-12-35(13-11-34)26-17-14-18(28)22(23-19(29)6-5-7-20(23)36)24(30)25(17)31-27(32-26)38-16-8-9-33(4-2)15-16;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/h3-6,15,18,41H,1,7-14,16-17H2,2H3;2,6-8,15,18,39H,1,3-5,9-14,16-17H2;3,5-7,14,16,36H,1,4,8-13,15H2,2H3;3-8,13-14,35H,1,9-12H2,2H3
InChIKeyRVJYRXZIMLOIIH-UHFFFAOYSA-N
MW2240.07 g/mol
LogP18.37
Rot. Bonds21

About 1-[4-[6-chloro-2-(1-ethylpyrrolidin-3-yl)oxy-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-[3-(4-fluoro-4-methylpiperidin-1-yl)azetidin-1-yl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpyrrol-3-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(3-piperidin-1-ylazetidin-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-2-(1-ethylpyrrolidin-3-yl)oxy-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-[3-(4-fluoro-4-methylpiperidin-1-yl)azetidin-1-yl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpyrrol-3-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(3-piperidin-1-ylazetidin-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 160739580) has the molecular formula C112H113Cl4F9N22O10 and a molecular weight of 2240.07 g/mol. Its IUPAC name is 1-[4-[6-chloro-2-(1-ethylpyrrolidin-3-yl)oxy-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-[3-(4-fluoro-4-methylpiperidin-1-yl)azetidin-1-yl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpyrrol-3-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(3-piperidin-1-ylazetidin-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-2-(1-ethylpyrrolidin-3-yl)oxy-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-[3-(4-fluoro-4-methylpiperidin-1-yl)azetidin-1-yl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpyrrol-3-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(3-piperidin-1-ylazetidin-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID160739580
Molecular FormulaC112H113Cl4F9N22O10
Molecular Weight2240.07 g/mol
Exact Mass2236.76
IUPAC Name1-[4-[6-chloro-2-(1-ethylpyrrolidin-3-yl)oxy-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-[3-(4-fluoro-4-methylpiperidin-1-yl)azetidin-1-yl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpyrrol-3-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(3-piperidin-1-ylazetidin-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(N3CC(N4CCC(C)(F)CC4)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(N3CC(N4CCCCC4)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(OC3CCN(CC)C3)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
InChIInChI=1S/C30H32ClF3N6O2.C29H31ClF2N6O2.C27H28ClF2N5O3.C26H22ClF2N5O3/c1-3-23(42)38-11-13-39(14-12-38)28-19-15-20(31)24(25-21(32)5-4-6-22(25)41)26(33)27(19)35-29(36-28)40-16-18(17-40)37-9-7-30(2,34)8-10-37;1-2-23(40)36-11-13-37(14-12-36)28-19-15-20(30)24(25-21(31)7-6-8-22(25)39)26(32)27(19)33-29(34-28)38-16-18(17-38)35-9-4-3-5-10-35;1-3-21(37)34-10-12-35(13-11-34)26-17-14-18(28)22(23-19(29)6-5-7-20(23)36)24(30)25(17)31-27(32-26)38-16-8-9-33(4-2)15-16;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/h3-6,15,18,41H,1,7-14,16-17H2,2H3;2,6-8,15,18,39H,1,3-5,9-14,16-17H2;3,5-7,14,16,36H,1,4,8-13,15H2,2H3;3-8,13-14,35H,1,9-12H2,2H3
InChIKeyRVJYRXZIMLOIIH-UHFFFAOYSA-N
XLogP18.37
TPSA317.83 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds21
Heavy Atoms157
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002240.07
LogP ≤ 518.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 1-[4-[6-chloro-2-(1-ethylpyrrolidin-3-yl)oxy-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-[3-(4-fluoro-4-methylpiperidin-1-yl)azetidin-1-yl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpyrrol-3-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(3-piperidin-1-ylazetidin-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-2-(1-ethylpyrrolidin-3-yl)oxy-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-[3-(4-fluoro-4-methylpiperidin-1-yl)azetidin-1-yl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpyrrol-3-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(3-piperidin-1-ylazetidin-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-2-(1-ethylpyrrolidin-3-yl)oxy-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-[3-(4-fluoro-4-methylpiperidin-1-yl)azetidin-1-yl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpyrrol-3-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(3-piperidin-1-ylazetidin-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 160739580) is 1-[4-[6-chloro-2-(1-ethylpyrrolidin-3-yl)oxy-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-[3-(4-fluoro-4-methylpiperidin-1-yl)azetidin-1-yl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpyrrol-3-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(3-piperidin-1-ylazetidin-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-chloro-2-(1-ethylpyrrolidin-3-yl)oxy-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-[3-(4-fluoro-4-methylpiperidin-1-yl)azetidin-1-yl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpyrrol-3-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(3-piperidin-1-ylazetidin-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-2-(1-ethylpyrrolidin-3-yl)oxy-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-[3-(4-fluoro-4-methylpiperidin-1-yl)azetidin-1-yl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpyrrol-3-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(3-piperidin-1-ylazetidin-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(N3CC(N4CCC(C)(F)CC4)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(N3CC(N4CCCCC4)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(OC3CCN(CC)C3)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-(1-ethylpyrrolidin-3-yl)oxy-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-[3-(4-fluoro-4-methylpiperidin-1-yl)azetidin-1-yl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpyrrol-3-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(3-piperidin-1-ylazetidin-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is RVJYRXZIMLOIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClF3N6O2.C29H31ClF2N6O2.C27H28ClF2N5O3.C26H22ClF2N5O3/c1-3-23(42)38-11-13-39(14-12-38)28-19-15-20(31)24(25-21(32)5-4-6-22(25)41)26(33)27(19)35-29(36-28)40-16-18(17-40)37-9-7-30(2,34)8-10-37;1-2-23(40)36-11-13-37(14-12-36)28-19-15-20(30)24(25-21(31)7-6-8-22(25)39)26(32)27(19)33-29(34-28)38-16-18(17-38)35-9-4-3-5-10-35;1-3-21(37)34-10-12-35(13-11-34)26-17-14-18(28)22(23-19(29)6-5-7-20(23)36)24(30)25(17)31-27(32-26)38-16-8-9-33(4-2)15-16;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/h3-6,15,18,41H,1,7-14,16-17H2,2H3;2,6-8,15,18,39H,1,3-5,9-14,16-17H2;3,5-7,14,16,36H,1,4,8-13,15H2,2H3;3-8,13-14,35H,1,9-12H2,2H3.
What are the key properties of 1-[4-[6-chloro-2-(1-ethylpyrrolidin-3-yl)oxy-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-[3-(4-fluoro-4-methylpiperidin-1-yl)azetidin-1-yl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpyrrol-3-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(3-piperidin-1-ylazetidin-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-2-(1-ethylpyrrolidin-3-yl)oxy-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-[3-(4-fluoro-4-methylpiperidin-1-yl)azetidin-1-yl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpyrrol-3-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(3-piperidin-1-ylazetidin-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 2240.07 g/mol, XLogP of 18.37, 21 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-2-(1-ethylpyrrolidin-3-yl)oxy-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-[3-(4-fluoro-4-methylpiperidin-1-yl)azetidin-1-yl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpyrrol-3-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(3-piperidin-1-ylazetidin-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 160739580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).