1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpyrrol-3-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

C28H26ClF2N5O3 — CID 137191124

IUPAC1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpyrrol-3-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(Oc3ccn(C)c3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C28H26ClF2N5O3/c1-5-22(38)35-12-16(3)36(13-15(35)2)27-18-11-19(29)23(24-20(30)7-6-8-21(24)37)25(31)26(18)32-28(33-27)39-17-9-10-34(4)14-17/h5-11,14-16,37H,1,12-13H2,2-4H3/t15-,16+/m1/s1
InChIKeyGJCIDJROBIVJRS-CVEARBPZSA-N
MW554.00 g/mol
LogP5.68
Rot. Bonds5

About 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpyrrol-3-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpyrrol-3-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 137191124) has the molecular formula C28H26ClF2N5O3 and a molecular weight of 554.00 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpyrrol-3-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpyrrol-3-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
PubChem CID137191124
Molecular FormulaC28H26ClF2N5O3
Molecular Weight554.00 g/mol
Exact Mass553.17
IUPAC Name1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpyrrol-3-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(Oc3ccn(C)c3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C28H26ClF2N5O3/c1-5-22(38)35-12-16(3)36(13-15(35)2)27-18-11-19(29)23(24-20(30)7-6-8-21(24)37)25(31)26(18)32-28(33-27)39-17-9-10-34(4)14-17/h5-11,14-16,37H,1,12-13H2,2-4H3/t15-,16+/m1/s1
InChIKeyGJCIDJROBIVJRS-CVEARBPZSA-N
XLogP5.68
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.00
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpyrrol-3-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpyrrol-3-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 137191124) is 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpyrrol-3-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpyrrol-3-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpyrrol-3-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](C)N(c2nc(Oc3ccn(C)c3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C.
What is the InChIKey of 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpyrrol-3-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is GJCIDJROBIVJRS-CVEARBPZSA-N. The full InChI is InChI=1S/C28H26ClF2N5O3/c1-5-22(38)35-12-16(3)36(13-15(35)2)27-18-11-19(29)23(24-20(30)7-6-8-21(24)37)25(31)26(18)32-28(33-27)39-17-9-10-34(4)14-17/h5-11,14-16,37H,1,12-13H2,2-4H3/t15-,16+/m1/s1.
What are the key properties of 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpyrrol-3-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpyrrol-3-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 554.00 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1-methylpyrrol-3-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 137191124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).