2-[6-chloro-8-fluoro-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazolin-7-yl]-3-fluorophenol

C25H23ClF2N6O2 — CID 145378206

IUPAC2-[6-chloro-8-fluoro-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazolin-7-yl]-3-fluorophenol
SMILESCC1CNCCN1c1nc(OCCc2ncccn2)nc2c(F)c(-c3c(O)cccc3F)c(Cl)cc12
InChIInChI=1S/C25H23ClF2N6O2/c1-14-13-29-9-10-34(14)24-15-12-16(26)20(21-17(27)4-2-5-18(21)35)22(28)23(15)32-25(33-24)36-11-6-19-30-7-3-8-31-19/h2-5,7-8,12,14,29,35H,6,9-11,13H2,1H3
InChIKeyBSZBJMWGNRVOPG-UHFFFAOYSA-N
MW512.95 g/mol
LogP4.14
Rot. Bonds6

About 2-[6-chloro-8-fluoro-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazolin-7-yl]-3-fluorophenol

2-[6-chloro-8-fluoro-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazolin-7-yl]-3-fluorophenol (PubChem CID 145378206) has the molecular formula C25H23ClF2N6O2 and a molecular weight of 512.95 g/mol. Its IUPAC name is 2-[6-chloro-8-fluoro-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazolin-7-yl]-3-fluorophenol.

Molecular Properties

Compound Name2-[6-chloro-8-fluoro-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazolin-7-yl]-3-fluorophenol
PubChem CID145378206
Molecular FormulaC25H23ClF2N6O2
Molecular Weight512.95 g/mol
Exact Mass512.15
IUPAC Name2-[6-chloro-8-fluoro-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazolin-7-yl]-3-fluorophenol
SMILESCC1CNCCN1c1nc(OCCc2ncccn2)nc2c(F)c(-c3c(O)cccc3F)c(Cl)cc12
InChIInChI=1S/C25H23ClF2N6O2/c1-14-13-29-9-10-34(14)24-15-12-16(26)20(21-17(27)4-2-5-18(21)35)22(28)23(15)32-25(33-24)36-11-6-19-30-7-3-8-31-19/h2-5,7-8,12,14,29,35H,6,9-11,13H2,1H3
InChIKeyBSZBJMWGNRVOPG-UHFFFAOYSA-N
XLogP4.14
TPSA96.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.95
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
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-8-fluoro-2-[[methyl(pyrimidin-2-ylmethyl)amino]methyl]-4-piperazin-1-ylquinazolin-7-yl]-3-fluorophenol
CID 137252398
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-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2-[[ethyl(pyrimidin-2-ylmethyl)amino]methyl]-8-fluoroquinazolin-7-yl]-3-fluorophenol
CID 137248769
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
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-[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-8-fluoro-4-piperazin-1-yl-2-(trifluoromethyl)quinazolin-7-yl]-3-fluorophenol
CID 137082267
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

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-8-fluoro-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazolin-7-yl]-3-fluorophenol?
The IUPAC name of 2-[6-chloro-8-fluoro-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazolin-7-yl]-3-fluorophenol (CID 145378206) is 2-[6-chloro-8-fluoro-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazolin-7-yl]-3-fluorophenol.
What is the SMILES notation for 2-[6-chloro-8-fluoro-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazolin-7-yl]-3-fluorophenol?
The canonical SMILES for 2-[6-chloro-8-fluoro-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazolin-7-yl]-3-fluorophenol is CC1CNCCN1c1nc(OCCc2ncccn2)nc2c(F)c(-c3c(O)cccc3F)c(Cl)cc12.
What is the InChIKey of 2-[6-chloro-8-fluoro-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazolin-7-yl]-3-fluorophenol?
The InChIKey is BSZBJMWGNRVOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2N6O2/c1-14-13-29-9-10-34(14)24-15-12-16(26)20(21-17(27)4-2-5-18(21)35)22(28)23(15)32-25(33-24)36-11-6-19-30-7-3-8-31-19/h2-5,7-8,12,14,29,35H,6,9-11,13H2,1H3.
What are the key properties of 2-[6-chloro-8-fluoro-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazolin-7-yl]-3-fluorophenol?
2-[6-chloro-8-fluoro-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazolin-7-yl]-3-fluorophenol has a molecular weight of 512.95 g/mol, XLogP of 4.14, 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-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazolin-7-yl]-3-fluorophenol is sourced from PubChem (CID 145378206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).