2-[6-chloro-8-fluoro-4-[(2S)-2-methylpiperazin-1-yl]-2-[2-(4-methylpyrimidin-2-yl)ethoxy]quinazolin-7-yl]-3-fluorophenol

C26H25ClF2N6O2 — CID 138607658

IUPAC2-[6-chloro-8-fluoro-4-[(2S)-2-methylpiperazin-1-yl]-2-[2-(4-methylpyrimidin-2-yl)ethoxy]quinazolin-7-yl]-3-fluorophenol
SMILESCc1ccnc(CCOc2nc(N3CCNC[C@@H]3C)c3cc(Cl)c(-c4c(O)cccc4F)c(F)c3n2)n1
InChIInChI=1S/C26H25ClF2N6O2/c1-14-6-8-31-20(32-14)7-11-37-26-33-24-16(25(34-26)35-10-9-30-13-15(35)2)12-17(27)21(23(24)29)22-18(28)4-3-5-19(22)36/h3-6,8,12,15,30,36H,7,9-11,13H2,1-2H3/t15-/m0/s1
InChIKeyVIJQPFHADUPKNK-HNNXBMFYSA-N
MW526.98 g/mol
LogP4.45
Rot. Bonds6

About 2-[6-chloro-8-fluoro-4-[(2S)-2-methylpiperazin-1-yl]-2-[2-(4-methylpyrimidin-2-yl)ethoxy]quinazolin-7-yl]-3-fluorophenol

2-[6-chloro-8-fluoro-4-[(2S)-2-methylpiperazin-1-yl]-2-[2-(4-methylpyrimidin-2-yl)ethoxy]quinazolin-7-yl]-3-fluorophenol (PubChem CID 138607658) has the molecular formula C26H25ClF2N6O2 and a molecular weight of 526.98 g/mol. Its IUPAC name is 2-[6-chloro-8-fluoro-4-[(2S)-2-methylpiperazin-1-yl]-2-[2-(4-methylpyrimidin-2-yl)ethoxy]quinazolin-7-yl]-3-fluorophenol.

Molecular Properties

Compound Name2-[6-chloro-8-fluoro-4-[(2S)-2-methylpiperazin-1-yl]-2-[2-(4-methylpyrimidin-2-yl)ethoxy]quinazolin-7-yl]-3-fluorophenol
PubChem CID138607658
Molecular FormulaC26H25ClF2N6O2
Molecular Weight526.98 g/mol
Exact Mass526.17
IUPAC Name2-[6-chloro-8-fluoro-4-[(2S)-2-methylpiperazin-1-yl]-2-[2-(4-methylpyrimidin-2-yl)ethoxy]quinazolin-7-yl]-3-fluorophenol
SMILESCc1ccnc(CCOc2nc(N3CCNC[C@@H]3C)c3cc(Cl)c(-c4c(O)cccc4F)c(F)c3n2)n1
InChIInChI=1S/C26H25ClF2N6O2/c1-14-6-8-31-20(32-14)7-11-37-26-33-24-16(25(34-26)35-10-9-30-13-15(35)2)12-17(27)21(23(24)29)22-18(28)4-3-5-19(22)36/h3-6,8,12,15,30,36H,7,9-11,13H2,1-2H3/t15-/m0/s1
InChIKeyVIJQPFHADUPKNK-HNNXBMFYSA-N
XLogP4.45
TPSA96.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.98
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[6-chloro-8-fluoro-4-[(2S)-2-methylpiperazin-1-yl]-2-[2-(4-methylpyrimidin-2-yl)ethoxy]quinazolin-7-yl]-3-fluorophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[6-chloro-8-fluoro-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazolin-7-yl]-3-fluorophenol
CID 145378206
8-fluoro-7-(2-fluoro-6-methoxyphenyl)-6-methyl-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazoline;propane
CID 145378219
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
2-[6-chloro-2-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol
CID 137248771
2-[6-chloro-2-[2-(diethylamino)ethoxy]-8-fluoro-4-[(2S,5R)-4-(1-hydroxyprop-2-enyl)-2,5-dimethylpiperazin-1-yl]quinazolin-7-yl]-3-fluorophenol
CID 137232990
2-[6-chloro-2-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol
CID 162027528
2-[6-chloro-8-fluoro-2-[[methyl(pyrimidin-2-ylmethyl)amino]methyl]-4-piperazin-1-ylquinazolin-7-yl]-3-fluorophenol
CID 137252398
1-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-2-yl]-N,N-dimethylazetidin-3-amine
CID 130202068
2-[6-chloro-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2-[[ethyl(pyrimidin-2-ylmethyl)amino]methyl]-8-fluoroquinazolin-7-yl]-3-fluorophenol
CID 137248769
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
1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(2-methylimidazol-1-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 137242774
1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[2-(1,2,4-triazol-4-yl)ethoxy]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 137242736

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-8-fluoro-4-[(2S)-2-methylpiperazin-1-yl]-2-[2-(4-methylpyrimidin-2-yl)ethoxy]quinazolin-7-yl]-3-fluorophenol?
The IUPAC name of 2-[6-chloro-8-fluoro-4-[(2S)-2-methylpiperazin-1-yl]-2-[2-(4-methylpyrimidin-2-yl)ethoxy]quinazolin-7-yl]-3-fluorophenol (CID 138607658) is 2-[6-chloro-8-fluoro-4-[(2S)-2-methylpiperazin-1-yl]-2-[2-(4-methylpyrimidin-2-yl)ethoxy]quinazolin-7-yl]-3-fluorophenol.
What is the SMILES notation for 2-[6-chloro-8-fluoro-4-[(2S)-2-methylpiperazin-1-yl]-2-[2-(4-methylpyrimidin-2-yl)ethoxy]quinazolin-7-yl]-3-fluorophenol?
The canonical SMILES for 2-[6-chloro-8-fluoro-4-[(2S)-2-methylpiperazin-1-yl]-2-[2-(4-methylpyrimidin-2-yl)ethoxy]quinazolin-7-yl]-3-fluorophenol is Cc1ccnc(CCOc2nc(N3CCNC[C@@H]3C)c3cc(Cl)c(-c4c(O)cccc4F)c(F)c3n2)n1.
What is the InChIKey of 2-[6-chloro-8-fluoro-4-[(2S)-2-methylpiperazin-1-yl]-2-[2-(4-methylpyrimidin-2-yl)ethoxy]quinazolin-7-yl]-3-fluorophenol?
The InChIKey is VIJQPFHADUPKNK-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H25ClF2N6O2/c1-14-6-8-31-20(32-14)7-11-37-26-33-24-16(25(34-26)35-10-9-30-13-15(35)2)12-17(27)21(23(24)29)22-18(28)4-3-5-19(22)36/h3-6,8,12,15,30,36H,7,9-11,13H2,1-2H3/t15-/m0/s1.
What are the key properties of 2-[6-chloro-8-fluoro-4-[(2S)-2-methylpiperazin-1-yl]-2-[2-(4-methylpyrimidin-2-yl)ethoxy]quinazolin-7-yl]-3-fluorophenol?
2-[6-chloro-8-fluoro-4-[(2S)-2-methylpiperazin-1-yl]-2-[2-(4-methylpyrimidin-2-yl)ethoxy]quinazolin-7-yl]-3-fluorophenol has a molecular weight of 526.98 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-8-fluoro-4-[(2S)-2-methylpiperazin-1-yl]-2-[2-(4-methylpyrimidin-2-yl)ethoxy]quinazolin-7-yl]-3-fluorophenol is sourced from PubChem (CID 138607658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).