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

C30H30ClF2N5O3 — CID 137191098

IUPAC1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(2-methylpyrrol-1-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(OCCn3cccc3C)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C30H30ClF2N5O3/c1-5-24(40)37-15-19(4)38(16-18(37)3)29-20-14-21(31)25(26-22(32)9-6-10-23(26)39)27(33)28(20)34-30(35-29)41-13-12-36-11-7-8-17(36)2/h5-11,14,18-19,39H,1,12-13,15-16H2,2-4H3/t18-,19+/m1/s1
InChIKeyJHTWYAVIRMIQAN-MOPGFXCFSA-N
MW582.05 g/mol
LogP5.73
Rot. Bonds7

About 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(2-methylpyrrol-1-yl)ethoxy]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-(2-methylpyrrol-1-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 137191098) has the molecular formula C30H30ClF2N5O3 and a molecular weight of 582.05 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(2-methylpyrrol-1-yl)ethoxy]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-(2-methylpyrrol-1-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
PubChem CID137191098
Molecular FormulaC30H30ClF2N5O3
Molecular Weight582.05 g/mol
Exact Mass581.20
IUPAC Name1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(2-methylpyrrol-1-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(OCCn3cccc3C)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C30H30ClF2N5O3/c1-5-24(40)37-15-19(4)38(16-18(37)3)29-20-14-21(31)25(26-22(32)9-6-10-23(26)39)27(33)28(20)34-30(35-29)41-13-12-36-11-7-8-17(36)2/h5-11,14,18-19,39H,1,12-13,15-16H2,2-4H3/t18-,19+/m1/s1
InChIKeyJHTWYAVIRMIQAN-MOPGFXCFSA-N
XLogP5.73
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.05
LogP ≤ 55.73
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-[2-(2-methylpyrrol-1-yl)ethoxy]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-(2-methylpyrrol-1-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 137191098) is 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(2-methylpyrrol-1-yl)ethoxy]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-(2-methylpyrrol-1-yl)ethoxy]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-(2-methylpyrrol-1-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](C)N(c2nc(OCCn3cccc3C)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-(2-methylpyrrol-1-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is JHTWYAVIRMIQAN-MOPGFXCFSA-N. The full InChI is InChI=1S/C30H30ClF2N5O3/c1-5-24(40)37-15-19(4)38(16-18(37)3)29-20-14-21(31)25(26-22(32)9-6-10-23(26)39)27(33)28(20)34-30(35-29)41-13-12-36-11-7-8-17(36)2/h5-11,14,18-19,39H,1,12-13,15-16H2,2-4H3/t18-,19+/m1/s1.
What are the key properties of 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(2-methylpyrrol-1-yl)ethoxy]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-(2-methylpyrrol-1-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 582.05 g/mol, XLogP of 5.73, 7 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-[2-(2-methylpyrrol-1-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 137191098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).