1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]propan-1-one

C28H32ClF2N5O3 — CID 137304609

IUPAC1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2nc(OCCN3CCCCC3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C28H32ClF2N5O3/c1-2-22(38)35-11-13-36(14-12-35)27-18-17-19(29)23(24-20(30)7-6-8-21(24)37)25(31)26(18)32-28(33-27)39-16-15-34-9-4-3-5-10-34/h6-8,17,37H,2-5,9-16H2,1H3
InChIKeyMFWUYMYSQGVRMN-UHFFFAOYSA-N
MW560.05 g/mol
LogP4.86
Rot. Bonds7

About 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]propan-1-one

1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 137304609) has the molecular formula C28H32ClF2N5O3 and a molecular weight of 560.05 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]propan-1-one
PubChem CID137304609
Molecular FormulaC28H32ClF2N5O3
Molecular Weight560.05 g/mol
Exact Mass559.22
IUPAC Name1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2nc(OCCN3CCCCC3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C28H32ClF2N5O3/c1-2-22(38)35-11-13-36(14-12-35)27-18-17-19(29)23(24-20(30)7-6-8-21(24)37)25(31)26(18)32-28(33-27)39-16-15-34-9-4-3-5-10-34/h6-8,17,37H,2-5,9-16H2,1H3
InChIKeyMFWUYMYSQGVRMN-UHFFFAOYSA-N
XLogP4.86
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.05
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]propan-1-one
CID 137181414
(E)-1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 137082463
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(6-methyl-3-pyridinyl)ethoxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 137082257
1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122606460
2-[6-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-8-fluoro-2-(2-pyrimidin-2-ylethoxy)quinazolin-7-yl]-3-fluorophenol;tris(1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyrimidin-2-ylethoxy)quinazolin-4-yl]piperazin-1-yl]ethanone);2-[6-chloro-8-fluoro-4-[(2R)-2-methylpiperidin-1-yl]-2-(2-pyrimidin-2-ylethoxy)quinazolin-7-yl]-3-fluorophenol
CID 158891536
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-piperidin-1-ylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 137082454
1-[4-[6-chloro-2-ethyl-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 167290413
3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide;3-[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxy-N,N-dimethylpropanamide;3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide;3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide
CID 158320059
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 137095009
methyl 3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-piperidin-1-ylquinazolin-2-yl]amino]propanoate
CID 158107132
1-[4-[6-chloro-7-[2-[1-[4-[6-chloro-2-(2-dimethylphosphorylethoxy)-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-enylperoxy]-6-fluorophenyl]-2-dimethylphosphoryl-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 145168634
1-[(2R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-pyridin-2-ylethoxy)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 145314746

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]propan-1-one (CID 137304609) is 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(c2nc(OCCN3CCCCC3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]propan-1-one?
The InChIKey is MFWUYMYSQGVRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClF2N5O3/c1-2-22(38)35-11-13-36(14-12-35)27-18-17-19(29)23(24-20(30)7-6-8-21(24)37)25(31)26(18)32-28(33-27)39-16-15-34-9-4-3-5-10-34/h6-8,17,37H,2-5,9-16H2,1H3.
What are the key properties of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]propan-1-one?
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 560.05 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 137304609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).