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

C26H23ClF2N6O3 — CID 137242712

IUPAC1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1H-pyrazol-4-yloxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(Oc3cn[nH]c3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C26H23ClF2N6O3/c1-4-20(37)34-11-14(3)35(12-13(34)2)25-16-8-17(27)21(22-18(28)6-5-7-19(22)36)23(29)24(16)32-26(33-25)38-15-9-30-31-10-15/h4-10,13-14,36H,1,11-12H2,2-3H3,(H,30,31)/t13-,14+/m1/s1
InChIKeyJBWPOCNZIDDTOO-KGLIPLIRSA-N
MW540.96 g/mol
LogP5.06
Rot. Bonds5

About 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1H-pyrazol-4-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-pyrazol-4-yloxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 137242712) has the molecular formula C26H23ClF2N6O3 and a molecular weight of 540.96 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1H-pyrazol-4-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-pyrazol-4-yloxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
PubChem CID137242712
Molecular FormulaC26H23ClF2N6O3
Molecular Weight540.96 g/mol
Exact Mass540.15
IUPAC Name1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1H-pyrazol-4-yloxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(Oc3cn[nH]c3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C26H23ClF2N6O3/c1-4-20(37)34-11-14(3)35(12-13(34)2)25-16-8-17(27)21(22-18(28)6-5-7-19(22)36)23(29)24(16)32-26(33-25)38-15-9-30-31-10-15/h4-10,13-14,36H,1,11-12H2,2-3H3,(H,30,31)/t13-,14+/m1/s1
InChIKeyJBWPOCNZIDDTOO-KGLIPLIRSA-N
XLogP5.06
TPSA107.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.96
LogP ≤ 55.06
H-Bond Donors ≤ 52
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-(1H-pyrazol-4-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-pyrazol-4-yloxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 137242712) is 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1H-pyrazol-4-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-pyrazol-4-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-pyrazol-4-yloxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](C)N(c2nc(Oc3cn[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-pyrazol-4-yloxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is JBWPOCNZIDDTOO-KGLIPLIRSA-N. The full InChI is InChI=1S/C26H23ClF2N6O3/c1-4-20(37)34-11-14(3)35(12-13(34)2)25-16-8-17(27)21(22-18(28)6-5-7-19(22)36)23(29)24(16)32-26(33-25)38-15-9-30-31-10-15/h4-10,13-14,36H,1,11-12H2,2-3H3,(H,30,31)/t13-,14+/m1/s1.
What are the key properties of 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(1H-pyrazol-4-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-pyrazol-4-yloxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 540.96 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 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-(1H-pyrazol-4-yloxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 137242712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).