1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyrazol-1-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

C28H27ClF2N6O3 — CID 137191129

IUPAC1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyrazol-1-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(OCCn3cccn3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C28H27ClF2N6O3/c1-4-22(39)36-14-17(3)37(15-16(36)2)27-18-13-19(29)23(24-20(30)7-5-8-21(24)38)25(31)26(18)33-28(34-27)40-12-11-35-10-6-9-32-35/h4-10,13,16-17,38H,1,11-12,14-15H2,2-3H3/t16-,17+/m1/s1
InChIKeyBPNBEMGTGZVPMR-SJORKVTESA-N
MW569.01 g/mol
LogP4.82
Rot. Bonds7

About 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyrazol-1-ylethoxy)quinazolin-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-(2-pyrazol-1-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 137191129) has the molecular formula C28H27ClF2N6O3 and a molecular weight of 569.01 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyrazol-1-ylethoxy)quinazolin-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-(2-pyrazol-1-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
PubChem CID137191129
Molecular FormulaC28H27ClF2N6O3
Molecular Weight569.01 g/mol
Exact Mass568.18
IUPAC Name1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyrazol-1-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(OCCn3cccn3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C28H27ClF2N6O3/c1-4-22(39)36-14-17(3)37(15-16(36)2)27-18-13-19(29)23(24-20(30)7-5-8-21(24)38)25(31)26(18)33-28(34-27)40-12-11-35-10-6-9-32-35/h4-10,13,16-17,38H,1,11-12,14-15H2,2-3H3/t16-,17+/m1/s1
InChIKeyBPNBEMGTGZVPMR-SJORKVTESA-N
XLogP4.82
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.01
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(2-pyrazol-1-ylethoxy)quinazolin-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-(2-pyrazol-1-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 137191129) is 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyrazol-1-ylethoxy)quinazolin-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-(2-pyrazol-1-ylethoxy)quinazolin-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-(2-pyrazol-1-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](C)N(c2nc(OCCn3cccn3)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-(2-pyrazol-1-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is BPNBEMGTGZVPMR-SJORKVTESA-N. The full InChI is InChI=1S/C28H27ClF2N6O3/c1-4-22(39)36-14-17(3)37(15-16(36)2)27-18-13-19(29)23(24-20(30)7-5-8-21(24)38)25(31)26(18)33-28(34-27)40-12-11-35-10-6-9-32-35/h4-10,13,16-17,38H,1,11-12,14-15H2,2-3H3/t16-,17+/m1/s1.
What are the key properties of 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyrazol-1-ylethoxy)quinazolin-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-(2-pyrazol-1-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 569.01 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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-(2-pyrazol-1-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 137191129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).