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

C27H24ClF2N5O3 — CID 137191123

IUPAC1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1H-pyrrol-3-yloxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(Oc3cc[nH]c3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C27H24ClF2N5O3/c1-4-21(37)34-12-15(3)35(13-14(34)2)26-17-10-18(28)22(23-19(29)6-5-7-20(23)36)24(30)25(17)32-27(33-26)38-16-8-9-31-11-16/h4-11,14-15,31,36H,1,12-13H2,2-3H3/t14-,15+/m1/s1
InChIKeyVPOJNCNTGSDWAI-CABCVRRESA-N
MW539.97 g/mol
LogP5.67
Rot. Bonds5

About 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1H-pyrrol-3-yloxy)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-(1H-pyrrol-3-yloxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 137191123) has the molecular formula C27H24ClF2N5O3 and a molecular weight of 539.97 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1H-pyrrol-3-yloxy)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-(1H-pyrrol-3-yloxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
PubChem CID137191123
Molecular FormulaC27H24ClF2N5O3
Molecular Weight539.97 g/mol
Exact Mass539.15
IUPAC Name1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1H-pyrrol-3-yloxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(Oc3cc[nH]c3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C27H24ClF2N5O3/c1-4-21(37)34-12-15(3)35(13-14(34)2)26-17-10-18(28)22(23-19(29)6-5-7-20(23)36)24(30)25(17)32-27(33-26)38-16-8-9-31-11-16/h4-11,14-15,31,36H,1,12-13H2,2-3H3/t14-,15+/m1/s1
InChIKeyVPOJNCNTGSDWAI-CABCVRRESA-N
XLogP5.67
TPSA94.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.97
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(1H-pyrrol-3-yloxy)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-(1H-pyrrol-3-yloxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 137191123) is 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1H-pyrrol-3-yloxy)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-(1H-pyrrol-3-yloxy)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-(1H-pyrrol-3-yloxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](C)N(c2nc(Oc3cc[nH]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-(1H-pyrrol-3-yloxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is VPOJNCNTGSDWAI-CABCVRRESA-N. The full InChI is InChI=1S/C27H24ClF2N5O3/c1-4-21(37)34-12-15(3)35(13-14(34)2)26-17-10-18(28)22(23-19(29)6-5-7-20(23)36)24(30)25(17)32-27(33-26)38-16-8-9-31-11-16/h4-11,14-15,31,36H,1,12-13H2,2-3H3/t14-,15+/m1/s1.
What are the key properties of 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1H-pyrrol-3-yloxy)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-(1H-pyrrol-3-yloxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 539.97 g/mol, XLogP of 5.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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-(1H-pyrrol-3-yloxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 137191123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).