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

C31H32ClF2N5O3 — CID 137191131

IUPAC1-[(2R,5S)-4-[6-chloro-2-[2-(2-ethylpyrrol-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(OCCn3cccc3CC)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C31H32ClF2N5O3/c1-5-20-9-8-12-37(20)13-14-42-31-35-29-21(15-22(32)26(28(29)34)27-23(33)10-7-11-24(27)40)30(36-31)39-17-18(3)38(16-19(39)4)25(41)6-2/h6-12,15,18-19,40H,2,5,13-14,16-17H2,1,3-4H3/t18-,19+/m1/s1
InChIKeyHUHQOJPOYSCWLY-MOPGFXCFSA-N
MW596.08 g/mol
LogP5.99
Rot. Bonds8

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

1-[(2R,5S)-4-[6-chloro-2-[2-(2-ethylpyrrol-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 137191131) has the molecular formula C31H32ClF2N5O3 and a molecular weight of 596.08 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[6-chloro-2-[2-(2-ethylpyrrol-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R,5S)-4-[6-chloro-2-[2-(2-ethylpyrrol-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
PubChem CID137191131
Molecular FormulaC31H32ClF2N5O3
Molecular Weight596.08 g/mol
Exact Mass595.22
IUPAC Name1-[(2R,5S)-4-[6-chloro-2-[2-(2-ethylpyrrol-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(OCCn3cccc3CC)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C31H32ClF2N5O3/c1-5-20-9-8-12-37(20)13-14-42-31-35-29-21(15-22(32)26(28(29)34)27-23(33)10-7-11-24(27)40)30(36-31)39-17-18(3)38(16-19(39)4)25(41)6-2/h6-12,15,18-19,40H,2,5,13-14,16-17H2,1,3-4H3/t18-,19+/m1/s1
InChIKeyHUHQOJPOYSCWLY-MOPGFXCFSA-N
XLogP5.99
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.08
LogP ≤ 55.99
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-2-[2-(2-ethylpyrrol-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R,5S)-4-[6-chloro-2-[2-(2-ethylpyrrol-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 137191131) is 1-[(2R,5S)-4-[6-chloro-2-[2-(2-ethylpyrrol-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)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-2-[2-(2-ethylpyrrol-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R,5S)-4-[6-chloro-2-[2-(2-ethylpyrrol-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](C)N(c2nc(OCCn3cccc3CC)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C.
What is the InChIKey of 1-[(2R,5S)-4-[6-chloro-2-[2-(2-ethylpyrrol-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is HUHQOJPOYSCWLY-MOPGFXCFSA-N. The full InChI is InChI=1S/C31H32ClF2N5O3/c1-5-20-9-8-12-37(20)13-14-42-31-35-29-21(15-22(32)26(28(29)34)27-23(33)10-7-11-24(27)40)30(36-31)39-17-18(3)38(16-19(39)4)25(41)6-2/h6-12,15,18-19,40H,2,5,13-14,16-17H2,1,3-4H3/t18-,19+/m1/s1.
What are the key properties of 1-[(2R,5S)-4-[6-chloro-2-[2-(2-ethylpyrrol-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
1-[(2R,5S)-4-[6-chloro-2-[2-(2-ethylpyrrol-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 596.08 g/mol, XLogP of 5.99, 8 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-2-[2-(2-ethylpyrrol-1-yl)ethoxy]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 137191131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).