2-[4-(4-amino-2,5-difluorophenyl)piperazin-1-yl]ethanol;N-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide;N-[3-[2-[2,5-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide

C58H57ClF4N12O4 — CID 157188557

IUPAC2-[4-(4-amino-2,5-difluorophenyl)piperazin-1-yl]ethanol;N-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide;N-[3-[2-[2,5-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cccc3cnc(Cl)nc23)c1.C=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4cc(F)c(N5CCN(CCO)CC5)cc4F)nc23)c1.Nc1cc(F)c(N2CCN(CCO)CC2)cc1F
InChIInChI=1S/C29H28F2N6O2.C17H12ClN3O.C12H17F2N3O/c1-2-27(39)33-21-7-3-5-19(15-21)22-8-4-6-20-18-32-29(35-28(20)22)34-25-16-24(31)26(17-23(25)30)37-11-9-36(10-12-37)13-14-38;1-2-15(22)20-13-7-3-5-11(9-13)14-8-4-6-12-10-19-17(18)21-16(12)14;13-9-8-12(10(14)7-11(9)15)17-3-1-16(2-4-17)5-6-18/h2-8,15-18,38H,1,9-14H2,(H,33,39)(H,32,34,35);2-10H,1H2,(H,20,22);7-8,18H,1-6,15H2
InChIKeyAPKPHBFVCFPJQE-UHFFFAOYSA-N
MW1097.62 g/mol
LogP9.29
Rot. Bonds14

About 2-[4-(4-amino-2,5-difluorophenyl)piperazin-1-yl]ethanol;N-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide;N-[3-[2-[2,5-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide

2-[4-(4-amino-2,5-difluorophenyl)piperazin-1-yl]ethanol;N-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide;N-[3-[2-[2,5-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide (PubChem CID 157188557) has the molecular formula C58H57ClF4N12O4 and a molecular weight of 1097.62 g/mol. Its IUPAC name is 2-[4-(4-amino-2,5-difluorophenyl)piperazin-1-yl]ethanol;N-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide;N-[3-[2-[2,5-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-[4-(4-amino-2,5-difluorophenyl)piperazin-1-yl]ethanol;N-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide;N-[3-[2-[2,5-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
PubChem CID157188557
Molecular FormulaC58H57ClF4N12O4
Molecular Weight1097.62 g/mol
Exact Mass1096.43
IUPAC Name2-[4-(4-amino-2,5-difluorophenyl)piperazin-1-yl]ethanol;N-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide;N-[3-[2-[2,5-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2cccc3cnc(Cl)nc23)c1.C=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4cc(F)c(N5CCN(CCO)CC5)cc4F)nc23)c1.Nc1cc(F)c(N2CCN(CCO)CC2)cc1F
InChIInChI=1S/C29H28F2N6O2.C17H12ClN3O.C12H17F2N3O/c1-2-27(39)33-21-7-3-5-19(15-21)22-8-4-6-20-18-32-29(35-28(20)22)34-25-16-24(31)26(17-23(25)30)37-11-9-36(10-12-37)13-14-38;1-2-15(22)20-13-7-3-5-11(9-13)14-8-4-6-12-10-19-17(18)21-16(12)14;13-9-8-12(10(14)7-11(9)15)17-3-1-16(2-4-17)5-6-18/h2-8,15-18,38H,1,9-14H2,(H,33,39)(H,32,34,35);2-10H,1H2,(H,20,22);7-8,18H,1-6,15H2
InChIKeyAPKPHBFVCFPJQE-UHFFFAOYSA-N
XLogP9.29
TPSA201.23 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001097.62
LogP ≤ 59.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[4-(4-amino-2,5-difluorophenyl)piperazin-1-yl]ethanol;N-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide;N-[3-[2-[2,5-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide with MolForge

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Related Compounds

Olafertinib
CID 117909640
N-(3-(2-((2-fluoro-4-(4-(2-hydroxyethyl)piperazin-1-yl)phenyl)amino)quinazolin-8-yl)phenyl)acrylamide
CID 117908688
N-(4-fluoro-3-(2-((4-(4-methylpiperazin-1-yl)phenyl)amino)quinazolin-8-yl)phenyl)acrylamide
CID 117908765
N-(3-(7-fluoro-2-((4-(4-methylpiperazin-1-yl)phenyl)amino)quinazolin-8-yl)phenyl)acrylamide
CID 117908874
N-(3-(2-((4-((3-fluoro-1-methylpiperidin-4-yl)amino)phenyl)amino)quinazolin-8-yl)phenyl)acrylamide
CID 117908919
N-(3-(2-((2-fluoro-4-((1-methylpiperidin-4-yl)amino)phenyl)amino)quinazolin-8-yl)phenyl)acrylamide
CID 117908921
N-(2-fluoro-3-(2-((4-(4-methylpiperazin-1-yl)phenyl)amino)quinazolin-8-yl)phenyl)acrylamide
CID 117908980
N-(3-(2-((2-fluoro-4-(4-methylpiperazin-1-yl)phenyl)amino)quinazolin-8-yl)phenyl)acrylamide
CID 117909051
N-(4-(2-((4-(4-methylpiperazin-1-yl)phenyl)amino)quinazolin-8-yl)pyridin-
CID 117909112
N-(3-(7-fluoro-2-((4-(4-(2-fluoroethyl)piperazin-1-yl)phenyl)amino)quinazolin-8-yl)phenyl)acrylamide
CID 117909229
N-(2-fluoro-3-(2-((4-(4-(2-fluoroethyl)piperazin-1-yl)phenyl)amino)quinazolin-8-yl)phenyl)acrylamide
CID 117909294
N-(3-(2-((2,3-difluoro-4-(4-methylpiperazin-1-yl)phenyl)amino)quinazolin-8-yl)phenyl)acrylamide
CID 117909324

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-amino-2,5-difluorophenyl)piperazin-1-yl]ethanol;N-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide;N-[3-[2-[2,5-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide?
The IUPAC name of 2-[4-(4-amino-2,5-difluorophenyl)piperazin-1-yl]ethanol;N-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide;N-[3-[2-[2,5-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide (CID 157188557) is 2-[4-(4-amino-2,5-difluorophenyl)piperazin-1-yl]ethanol;N-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide;N-[3-[2-[2,5-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide.
What is the SMILES notation for 2-[4-(4-amino-2,5-difluorophenyl)piperazin-1-yl]ethanol;N-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide;N-[3-[2-[2,5-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide?
The canonical SMILES for 2-[4-(4-amino-2,5-difluorophenyl)piperazin-1-yl]ethanol;N-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide;N-[3-[2-[2,5-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2cccc3cnc(Cl)nc23)c1.C=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4cc(F)c(N5CCN(CCO)CC5)cc4F)nc23)c1.Nc1cc(F)c(N2CCN(CCO)CC2)cc1F.
What is the InChIKey of 2-[4-(4-amino-2,5-difluorophenyl)piperazin-1-yl]ethanol;N-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide;N-[3-[2-[2,5-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide?
The InChIKey is APKPHBFVCFPJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N6O2.C17H12ClN3O.C12H17F2N3O/c1-2-27(39)33-21-7-3-5-19(15-21)22-8-4-6-20-18-32-29(35-28(20)22)34-25-16-24(31)26(17-23(25)30)37-11-9-36(10-12-37)13-14-38;1-2-15(22)20-13-7-3-5-11(9-13)14-8-4-6-12-10-19-17(18)21-16(12)14;13-9-8-12(10(14)7-11(9)15)17-3-1-16(2-4-17)5-6-18/h2-8,15-18,38H,1,9-14H2,(H,33,39)(H,32,34,35);2-10H,1H2,(H,20,22);7-8,18H,1-6,15H2.
What are the key properties of 2-[4-(4-amino-2,5-difluorophenyl)piperazin-1-yl]ethanol;N-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide;N-[3-[2-[2,5-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide?
2-[4-(4-amino-2,5-difluorophenyl)piperazin-1-yl]ethanol;N-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide;N-[3-[2-[2,5-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide has a molecular weight of 1097.62 g/mol, XLogP of 9.29, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-amino-2,5-difluorophenyl)piperazin-1-yl]ethanol;N-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide;N-[3-[2-[2,5-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 157188557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).