1-[4-[6-chloro-8-fluoro-2-(2-hydroxyethylamino)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-[6-chloro-7-(3-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one

C54H50Cl2FN9O5 — CID 144829209

IUPAC1-[4-[6-chloro-8-fluoro-2-(2-hydroxyethylamino)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-[6-chloro-7-(3-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1CCN(c2ncnc3cc(-c4cc(OC)cc5ccccc45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(NCCO)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1
InChIInChI=1S/C27H25ClFN5O3.C27H25ClN4O2/c1-2-22(37)33-8-10-34(11-9-33)26-20-15-21(28)23(24(29)25(20)31-27(32-26)30-7-12-35)19-14-17(36)13-16-5-3-4-6-18(16)19;1-3-6-26(33)31-9-11-32(12-10-31)27-23-15-24(28)22(16-25(23)29-17-30-27)21-14-19(34-2)13-18-7-4-5-8-20(18)21/h2-6,13-15,35-36H,1,7-12H2,(H,30,31,32);3-8,13-17H,9-12H2,1-2H3/b;6-3+
InChIKeyDFEITADBTCVVEH-GNRCENTLSA-N
MW994.96 g/mol
LogP9.52
Rot. Bonds10

About 1-[4-[6-chloro-8-fluoro-2-(2-hydroxyethylamino)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-[6-chloro-7-(3-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one

1-[4-[6-chloro-8-fluoro-2-(2-hydroxyethylamino)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-[6-chloro-7-(3-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one (PubChem CID 144829209) has the molecular formula C54H50Cl2FN9O5 and a molecular weight of 994.96 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-2-(2-hydroxyethylamino)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-[6-chloro-7-(3-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-8-fluoro-2-(2-hydroxyethylamino)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-[6-chloro-7-(3-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one
PubChem CID144829209
Molecular FormulaC54H50Cl2FN9O5
Molecular Weight994.96 g/mol
Exact Mass993.33
IUPAC Name1-[4-[6-chloro-8-fluoro-2-(2-hydroxyethylamino)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-[6-chloro-7-(3-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1CCN(c2ncnc3cc(-c4cc(OC)cc5ccccc45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(NCCO)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1
InChIInChI=1S/C27H25ClFN5O3.C27H25ClN4O2/c1-2-22(37)33-8-10-34(11-9-33)26-20-15-21(28)23(24(29)25(20)31-27(32-26)30-7-12-35)19-14-17(36)13-16-5-3-4-6-18(16)19;1-3-6-26(33)31-9-11-32(12-10-31)27-23-15-24(28)22(16-25(23)29-17-30-27)21-14-19(34-2)13-18-7-4-5-8-20(18)21/h2-6,13-15,35-36H,1,7-12H2,(H,30,31,32);3-8,13-17H,9-12H2,1-2H3/b;6-3+
InChIKeyDFEITADBTCVVEH-GNRCENTLSA-N
XLogP9.52
TPSA160.38 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500994.96
LogP ≤ 59.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[4-[6-chloro-8-fluoro-2-(2-hydroxyethylamino)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-[6-chloro-7-(3-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-8-fluoro-2-(2-hydroxyethylamino)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-[6-chloro-7-(3-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-8-fluoro-2-(2-hydroxyethylamino)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-[6-chloro-7-(3-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one (CID 144829209) is 1-[4-[6-chloro-8-fluoro-2-(2-hydroxyethylamino)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-[6-chloro-7-(3-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one.
What is the SMILES notation for 1-[4-[6-chloro-8-fluoro-2-(2-hydroxyethylamino)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-[6-chloro-7-(3-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-8-fluoro-2-(2-hydroxyethylamino)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-[6-chloro-7-(3-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one is C/C=C/C(=O)N1CCN(c2ncnc3cc(-c4cc(OC)cc5ccccc45)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(NCCO)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-8-fluoro-2-(2-hydroxyethylamino)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-[6-chloro-7-(3-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one?
The InChIKey is DFEITADBTCVVEH-GNRCENTLSA-N. The full InChI is InChI=1S/C27H25ClFN5O3.C27H25ClN4O2/c1-2-22(37)33-8-10-34(11-9-33)26-20-15-21(28)23(24(29)25(20)31-27(32-26)30-7-12-35)19-14-17(36)13-16-5-3-4-6-18(16)19;1-3-6-26(33)31-9-11-32(12-10-31)27-23-15-24(28)22(16-25(23)29-17-30-27)21-14-19(34-2)13-18-7-4-5-8-20(18)21/h2-6,13-15,35-36H,1,7-12H2,(H,30,31,32);3-8,13-17H,9-12H2,1-2H3/b;6-3+.
What are the key properties of 1-[4-[6-chloro-8-fluoro-2-(2-hydroxyethylamino)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-[6-chloro-7-(3-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one?
1-[4-[6-chloro-8-fluoro-2-(2-hydroxyethylamino)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-[6-chloro-7-(3-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one has a molecular weight of 994.96 g/mol, XLogP of 9.52, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-8-fluoro-2-(2-hydroxyethylamino)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(E)-1-[4-[6-chloro-7-(3-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one is sourced from PubChem (CID 144829209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).