2-[6-chloro-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2-[[ethyl(pyrimidin-2-ylmethyl)amino]methyl]-8-fluoroquinazolin-7-yl]-3-fluorophenol

C28H30ClF2N7O — CID 137248769

IUPAC2-[6-chloro-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2-[[ethyl(pyrimidin-2-ylmethyl)amino]methyl]-8-fluoroquinazolin-7-yl]-3-fluorophenol
SMILESCCN(Cc1ncccn1)Cc1nc(N2C[C@@H](C)NC[C@@H]2C)c2cc(Cl)c(-c3c(O)cccc3F)c(F)c2n1
InChIInChI=1S/C28H30ClF2N7O/c1-4-37(14-22-32-9-6-10-33-22)15-23-35-27-18(28(36-23)38-13-16(2)34-12-17(38)3)11-19(29)24(26(27)31)25-20(30)7-5-8-21(25)39/h5-11,16-17,34,39H,4,12-15H2,1-3H3/t16-,17+/m1/s1
InChIKeyGTBWJPKIRSWQLJ-SJORKVTESA-N
MW554.05 g/mol
LogP4.93
Rot. Bonds7

About 2-[6-chloro-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2-[[ethyl(pyrimidin-2-ylmethyl)amino]methyl]-8-fluoroquinazolin-7-yl]-3-fluorophenol

2-[6-chloro-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2-[[ethyl(pyrimidin-2-ylmethyl)amino]methyl]-8-fluoroquinazolin-7-yl]-3-fluorophenol (PubChem CID 137248769) has the molecular formula C28H30ClF2N7O and a molecular weight of 554.05 g/mol. Its IUPAC name is 2-[6-chloro-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2-[[ethyl(pyrimidin-2-ylmethyl)amino]methyl]-8-fluoroquinazolin-7-yl]-3-fluorophenol.

Molecular Properties

Compound Name2-[6-chloro-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2-[[ethyl(pyrimidin-2-ylmethyl)amino]methyl]-8-fluoroquinazolin-7-yl]-3-fluorophenol
PubChem CID137248769
Molecular FormulaC28H30ClF2N7O
Molecular Weight554.05 g/mol
Exact Mass553.22
IUPAC Name2-[6-chloro-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2-[[ethyl(pyrimidin-2-ylmethyl)amino]methyl]-8-fluoroquinazolin-7-yl]-3-fluorophenol
SMILESCCN(Cc1ncccn1)Cc1nc(N2C[C@@H](C)NC[C@@H]2C)c2cc(Cl)c(-c3c(O)cccc3F)c(F)c2n1
InChIInChI=1S/C28H30ClF2N7O/c1-4-37(14-22-32-9-6-10-33-22)15-23-35-27-18(28(36-23)38-13-16(2)34-12-17(38)3)11-19(29)24(26(27)31)25-20(30)7-5-8-21(25)39/h5-11,16-17,34,39H,4,12-15H2,1-3H3/t16-,17+/m1/s1
InChIKeyGTBWJPKIRSWQLJ-SJORKVTESA-N
XLogP4.93
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.05
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[6-chloro-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2-[[ethyl(pyrimidin-2-ylmethyl)amino]methyl]-8-fluoroquinazolin-7-yl]-3-fluorophenol with MolForge

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Related Compounds

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-8-fluoro-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazolin-7-yl]-3-fluorophenol
CID 145378206
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
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-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[2-[4-(dimethylamino)phenyl]ethyl]-8-fluoroquinazolin-7-yl]-3-fluorophenol
CID 162766582
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-2-ethyl-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 167290413
1-[4-[6-chloro-2-[2-(diethylamino)ethylamino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 137082379
tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[(3-fluoro-2-pyridinyl)methoxymethyl]quinazolin-4-yl]piperazine-1-carboxylate
CID 137082440
2-[6-chloro-8-fluoro-4-piperazin-1-yl-2-(trifluoromethyl)quinazolin-7-yl]-3-fluorophenol
CID 137082267
1-[2-[3-(dimethylamino)azetidin-1-yl]-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]naphthalen-2-ol
CID 138607674

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2-[[ethyl(pyrimidin-2-ylmethyl)amino]methyl]-8-fluoroquinazolin-7-yl]-3-fluorophenol?
The IUPAC name of 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) is 2-[6-chloro-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2-[[ethyl(pyrimidin-2-ylmethyl)amino]methyl]-8-fluoroquinazolin-7-yl]-3-fluorophenol.
What is the SMILES notation for 2-[6-chloro-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2-[[ethyl(pyrimidin-2-ylmethyl)amino]methyl]-8-fluoroquinazolin-7-yl]-3-fluorophenol?
The canonical SMILES for 2-[6-chloro-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2-[[ethyl(pyrimidin-2-ylmethyl)amino]methyl]-8-fluoroquinazolin-7-yl]-3-fluorophenol is CCN(Cc1ncccn1)Cc1nc(N2C[C@@H](C)NC[C@@H]2C)c2cc(Cl)c(-c3c(O)cccc3F)c(F)c2n1.
What is the InChIKey of 2-[6-chloro-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2-[[ethyl(pyrimidin-2-ylmethyl)amino]methyl]-8-fluoroquinazolin-7-yl]-3-fluorophenol?
The InChIKey is GTBWJPKIRSWQLJ-SJORKVTESA-N. The full InChI is InChI=1S/C28H30ClF2N7O/c1-4-37(14-22-32-9-6-10-33-22)15-23-35-27-18(28(36-23)38-13-16(2)34-12-17(38)3)11-19(29)24(26(27)31)25-20(30)7-5-8-21(25)39/h5-11,16-17,34,39H,4,12-15H2,1-3H3/t16-,17+/m1/s1.
What are the key properties of 2-[6-chloro-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2-[[ethyl(pyrimidin-2-ylmethyl)amino]methyl]-8-fluoroquinazolin-7-yl]-3-fluorophenol?
2-[6-chloro-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2-[[ethyl(pyrimidin-2-ylmethyl)amino]methyl]-8-fluoroquinazolin-7-yl]-3-fluorophenol has a molecular weight of 554.05 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2-[[ethyl(pyrimidin-2-ylmethyl)amino]methyl]-8-fluoroquinazolin-7-yl]-3-fluorophenol is sourced from PubChem (CID 137248769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).