1-[4-[7-(2-amino-4-methylpyrimidin-5-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-fluoro-5-(2H-pyrrol-4-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-methyl-5-(methylamino)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-5-fluorobenzamide;2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorobenzonitrile

C112H101Cl5F3N27O6 — CID 157405549

IUPAC1-[4-[7-(2-amino-4-methylpyrimidin-5-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-fluoro-5-(2H-pyrrol-4-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-methyl-5-(methylamino)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-5-fluorobenzamide;2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorobenzonitrile
SMILESC=CC(=O)N1CCN(c2ncnc3cc(-c4c(F)cccc4C#N)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3cc(-c4cc(C5=CCN=C5)ccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3cc(-c4cc(NC)ccc4C)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3cc(-c4ccc(F)cc4C(N)=O)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3cc(-c4cnc(N)nc4C)c(Cl)cc23)CC1
InChIInChI=1S/C25H21ClFN5O.C23H24ClN5O.C22H19ClFN5O2.C22H17ClFN5O.C20H20ClN7O/c1-2-24(33)31-7-9-32(10-8-31)25-20-12-21(26)18(13-23(20)29-15-30-25)19-11-16(3-4-22(19)27)17-5-6-28-14-17;1-4-22(30)28-7-9-29(10-8-28)23-19-12-20(24)18(13-21(19)26-14-27-23)17-11-16(25-3)6-5-15(17)2;1-2-20(30)28-5-7-29(8-6-28)22-17-10-18(23)15(11-19(17)26-12-27-22)14-4-3-13(24)9-16(14)21(25)31;1-2-20(30)28-6-8-29(9-7-28)22-16-10-17(23)15(11-19(16)26-13-27-22)21-14(12-25)4-3-5-18(21)24;1-3-18(29)27-4-6-28(7-5-27)19-14-8-16(21)13(9-17(14)24-11-25-19)15-10-23-20(22)26-12(15)2/h2-5,11-15H,1,6-10H2;4-6,11-14,25H,1,7-10H2,2-3H3;2-4,9-12H,1,5-8H2,(H2,25,31);2-5,10-11,13H,1,6-9H2;3,8-11H,1,4-7H2,2H3,(H2,22,23,26)
InChIKeyBNRDZWCTDAPCJX-UHFFFAOYSA-N
MW2155.48 g/mol
LogP17.81
Rot. Bonds18

About 1-[4-[7-(2-amino-4-methylpyrimidin-5-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-fluoro-5-(2H-pyrrol-4-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-methyl-5-(methylamino)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-5-fluorobenzamide;2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorobenzonitrile

1-[4-[7-(2-amino-4-methylpyrimidin-5-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-fluoro-5-(2H-pyrrol-4-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-methyl-5-(methylamino)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-5-fluorobenzamide;2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorobenzonitrile (PubChem CID 157405549) has the molecular formula C112H101Cl5F3N27O6 and a molecular weight of 2155.48 g/mol. Its IUPAC name is 1-[4-[7-(2-amino-4-methylpyrimidin-5-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-fluoro-5-(2H-pyrrol-4-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-methyl-5-(methylamino)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-5-fluorobenzamide;2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name1-[4-[7-(2-amino-4-methylpyrimidin-5-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-fluoro-5-(2H-pyrrol-4-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-methyl-5-(methylamino)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-5-fluorobenzamide;2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorobenzonitrile
PubChem CID157405549
Molecular FormulaC112H101Cl5F3N27O6
Molecular Weight2155.48 g/mol
Exact Mass2151.68
IUPAC Name1-[4-[7-(2-amino-4-methylpyrimidin-5-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-fluoro-5-(2H-pyrrol-4-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-methyl-5-(methylamino)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-5-fluorobenzamide;2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorobenzonitrile
SMILESC=CC(=O)N1CCN(c2ncnc3cc(-c4c(F)cccc4C#N)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3cc(-c4cc(C5=CCN=C5)ccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3cc(-c4cc(NC)ccc4C)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3cc(-c4ccc(F)cc4C(N)=O)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3cc(-c4cnc(N)nc4C)c(Cl)cc23)CC1
InChIInChI=1S/C25H21ClFN5O.C23H24ClN5O.C22H19ClFN5O2.C22H17ClFN5O.C20H20ClN7O/c1-2-24(33)31-7-9-32(10-8-31)25-20-12-21(26)18(13-23(20)29-15-30-25)19-11-16(3-4-22(19)27)17-5-6-28-14-17;1-4-22(30)28-7-9-29(10-8-28)23-19-12-20(24)18(13-21(19)26-14-27-23)17-11-16(25-3)6-5-15(17)2;1-2-20(30)28-5-7-29(8-6-28)22-17-10-18(23)15(11-19(17)26-12-27-22)14-4-3-13(24)9-16(14)21(25)31;1-2-20(30)28-6-8-29(9-7-28)22-16-10-17(23)15(11-19(16)26-13-27-22)21-14(12-25)4-3-5-18(21)24;1-3-18(29)27-4-6-28(7-5-27)19-14-8-16(21)13(9-17(14)24-11-25-19)15-10-23-20(22)26-12(15)2/h2-5,11-15H,1,6-10H2;4-6,11-14,25H,1,7-10H2,2-3H3;2-4,9-12H,1,5-8H2,(H2,25,31);2-5,10-11,13H,1,6-9H2;3,8-11H,1,4-7H2,2H3,(H2,22,23,26)
InChIKeyBNRDZWCTDAPCJX-UHFFFAOYSA-N
XLogP17.81
TPSA389.72 Ų
H-Bond Donors3
H-Bond Acceptors27
Rotatable Bonds18
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002155.48
LogP ≤ 517.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 1-[4-[7-(2-amino-4-methylpyrimidin-5-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-fluoro-5-(2H-pyrrol-4-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-methyl-5-(methylamino)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-5-fluorobenzamide;2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-chloro-2-methyl-3-(trifluoromethyl)phenyl)-4-methyl-3-(2-(methylamino)quinazolin-6-yl)benzamide
CID 16086103
6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(4-methylpiperazin-1-yl)quinoline-5-carboxamide
CID 58228090
4-(8-(3-acrylamidophenyl)quinazolin-6-yl)-3-chloro-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 134264537
4-(8-(3-acrylamidophenyl)quinazolin-6-yl)-3-chloro-N-(4-cyanopyridin-2-yl)benzamide
CID 134264940
6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(pyridin-2-ylmethylamino)quinoline-5-carboxamide
CID 58227913
6-chloro-2-piperazin-1-yl-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
CID 58227974
6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(4-propan-2-ylpiperazin-1-yl)quinoline-5-carboxamide
CID 58227985
6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[4-(2-methylpropyl)piperazin-1-yl]quinoline-5-carboxamide
CID 58228054
6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-[4-(2-methylpropyl)piperazin-1-yl]pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
CID 58228055
6-chloro-2-(4-methylpiperazin-1-yl)-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
CID 58228121
6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[(3R)-3-(dimethylamino)piperidin-1-yl]quinoline-5-carboxamide
CID 58228213
6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
CID 58228326

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(2-amino-4-methylpyrimidin-5-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-fluoro-5-(2H-pyrrol-4-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-methyl-5-(methylamino)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-5-fluorobenzamide;2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorobenzonitrile?
The IUPAC name of 1-[4-[7-(2-amino-4-methylpyrimidin-5-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-fluoro-5-(2H-pyrrol-4-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-methyl-5-(methylamino)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-5-fluorobenzamide;2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorobenzonitrile (CID 157405549) is 1-[4-[7-(2-amino-4-methylpyrimidin-5-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-fluoro-5-(2H-pyrrol-4-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-methyl-5-(methylamino)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-5-fluorobenzamide;2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 1-[4-[7-(2-amino-4-methylpyrimidin-5-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-fluoro-5-(2H-pyrrol-4-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-methyl-5-(methylamino)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-5-fluorobenzamide;2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorobenzonitrile?
The canonical SMILES for 1-[4-[7-(2-amino-4-methylpyrimidin-5-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-fluoro-5-(2H-pyrrol-4-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-methyl-5-(methylamino)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-5-fluorobenzamide;2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorobenzonitrile is C=CC(=O)N1CCN(c2ncnc3cc(-c4c(F)cccc4C#N)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3cc(-c4cc(C5=CCN=C5)ccc4F)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3cc(-c4cc(NC)ccc4C)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3cc(-c4ccc(F)cc4C(N)=O)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3cc(-c4cnc(N)nc4C)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[7-(2-amino-4-methylpyrimidin-5-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-fluoro-5-(2H-pyrrol-4-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-methyl-5-(methylamino)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-5-fluorobenzamide;2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorobenzonitrile?
The InChIKey is BNRDZWCTDAPCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN5O.C23H24ClN5O.C22H19ClFN5O2.C22H17ClFN5O.C20H20ClN7O/c1-2-24(33)31-7-9-32(10-8-31)25-20-12-21(26)18(13-23(20)29-15-30-25)19-11-16(3-4-22(19)27)17-5-6-28-14-17;1-4-22(30)28-7-9-29(10-8-28)23-19-12-20(24)18(13-21(19)26-14-27-23)17-11-16(25-3)6-5-15(17)2;1-2-20(30)28-5-7-29(8-6-28)22-17-10-18(23)15(11-19(17)26-12-27-22)14-4-3-13(24)9-16(14)21(25)31;1-2-20(30)28-6-8-29(9-7-28)22-16-10-17(23)15(11-19(16)26-13-27-22)21-14(12-25)4-3-5-18(21)24;1-3-18(29)27-4-6-28(7-5-27)19-14-8-16(21)13(9-17(14)24-11-25-19)15-10-23-20(22)26-12(15)2/h2-5,11-15H,1,6-10H2;4-6,11-14,25H,1,7-10H2,2-3H3;2-4,9-12H,1,5-8H2,(H2,25,31);2-5,10-11,13H,1,6-9H2;3,8-11H,1,4-7H2,2H3,(H2,22,23,26).
What are the key properties of 1-[4-[7-(2-amino-4-methylpyrimidin-5-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-fluoro-5-(2H-pyrrol-4-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-methyl-5-(methylamino)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-5-fluorobenzamide;2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorobenzonitrile?
1-[4-[7-(2-amino-4-methylpyrimidin-5-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-fluoro-5-(2H-pyrrol-4-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-methyl-5-(methylamino)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-5-fluorobenzamide;2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorobenzonitrile has a molecular weight of 2155.48 g/mol, XLogP of 17.81, 18 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(2-amino-4-methylpyrimidin-5-yl)-6-chloroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-fluoro-5-(2H-pyrrol-4-yl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-[2-methyl-5-(methylamino)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-5-fluorobenzamide;2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 157405549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).