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

C131H119Cl5F10N28O13 — CID 158891536

IUPAC2-[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
SMILESCC(=O)N1CCN(c2nc(OCCc3ncccn3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.CC(=O)N1CCN(c2nc(OCCc3ncccn3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.CC(=O)N1CCN(c2nc(OCCc3ncccn3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.C[C@@H]1CCCCN1c1nc(OCCc2ncccn2)nc2c(F)c(-c3c(O)cccc3F)c(Cl)cc12.C[C@@H]1C[C@H](C)CN(c2nc(OCCc3ncccn3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C1
InChIInChI=1S/C27H26ClF2N5O2.3C26H23ClF2N6O3.C26H24ClF2N5O2/c1-15-11-16(2)14-35(13-15)26-17-12-18(28)22(23-19(29)5-3-6-20(23)36)24(30)25(17)33-27(34-26)37-10-7-21-31-8-4-9-32-21;3*1-15(36)34-9-11-35(12-10-34)25-16-14-17(27)21(22-18(28)4-2-5-19(22)37)23(29)24(16)32-26(33-25)38-13-6-20-30-7-3-8-31-20;1-15-6-2-3-12-34(15)25-16-14-17(27)21(22-18(28)7-4-8-19(22)35)23(29)24(16)32-26(33-25)36-13-9-20-30-10-5-11-31-20/h3-6,8-9,12,15-16,36H,7,10-11,13-14H2,1-2H3;3*2-5,7-8,14,37H,6,9-13H2,1H3;4-5,7-8,10-11,14-15,35H,2-3,6,9,12-13H2,1H3/t15-,16+;;;;15-/m....1/s1
InChIKeyJEHLFDQJKONVPQ-KOXOPHHBSA-N
MW2660.82 g/mol
LogP23.59
Rot. Bonds30

About 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

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 (PubChem CID 158891536) has the molecular formula C131H119Cl5F10N28O13 and a molecular weight of 2660.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID158891536
Molecular FormulaC131H119Cl5F10N28O13
Molecular Weight2660.82 g/mol
Exact Mass2656.78
IUPAC Name2-[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
SMILESCC(=O)N1CCN(c2nc(OCCc3ncccn3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.CC(=O)N1CCN(c2nc(OCCc3ncccn3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.CC(=O)N1CCN(c2nc(OCCc3ncccn3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.C[C@@H]1CCCCN1c1nc(OCCc2ncccn2)nc2c(F)c(-c3c(O)cccc3F)c(Cl)cc12.C[C@@H]1C[C@H](C)CN(c2nc(OCCc3ncccn3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C1
InChIInChI=1S/C27H26ClF2N5O2.3C26H23ClF2N6O3.C26H24ClF2N5O2/c1-15-11-16(2)14-35(13-15)26-17-12-18(28)22(23-19(29)5-3-6-20(23)36)24(30)25(17)33-27(34-26)37-10-7-21-31-8-4-9-32-21;3*1-15(36)34-9-11-35(12-10-34)25-16-14-17(27)21(22-18(28)4-2-5-19(22)37)23(29)24(16)32-26(33-25)38-13-6-20-30-7-3-8-31-20;1-15-6-2-3-12-34(15)25-16-14-17(27)21(22-18(28)7-4-8-19(22)35)23(29)24(16)32-26(33-25)36-13-9-20-30-10-5-11-31-20/h3-6,8-9,12,15-16,36H,7,10-11,13-14H2,1-2H3;3*2-5,7-8,14,37H,6,9-13H2,1H3;4-5,7-8,10-11,14-15,35H,2-3,6,9,12-13H2,1H3/t15-,16+;;;;15-/m....1/s1
InChIKeyJEHLFDQJKONVPQ-KOXOPHHBSA-N
XLogP23.59
TPSA482.23 Ų
H-Bond Donors5
H-Bond Acceptors38
Rotatable Bonds30
Heavy Atoms187
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002660.82
LogP ≤ 523.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1038

Analyze 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 with MolForge

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Related Compounds

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
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
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-[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
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-[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
2-[6-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol
CID 157251670
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
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-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2-[[ethyl(pyrimidin-2-ylmethyl)amino]methyl]-8-fluoroquinazolin-7-yl]-3-fluorophenol
CID 137248769

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CCN(c2nc(OCCc3ncccn3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.CC(=O)N1CCN(c2nc(OCCc3ncccn3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.CC(=O)N1CCN(c2nc(OCCc3ncccn3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.C[C@@H]1CCCCN1c1nc(OCCc2ncccn2)nc2c(F)c(-c3c(O)cccc3F)c(Cl)cc12.C[C@@H]1C[C@H](C)CN(c2nc(OCCc3ncccn3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)C1.
What is the InChIKey of 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?
The InChIKey is JEHLFDQJKONVPQ-KOXOPHHBSA-N. The full InChI is InChI=1S/C27H26ClF2N5O2.3C26H23ClF2N6O3.C26H24ClF2N5O2/c1-15-11-16(2)14-35(13-15)26-17-12-18(28)22(23-19(29)5-3-6-20(23)36)24(30)25(17)33-27(34-26)37-10-7-21-31-8-4-9-32-21;3*1-15(36)34-9-11-35(12-10-34)25-16-14-17(27)21(22-18(28)4-2-5-19(22)37)23(29)24(16)32-26(33-25)38-13-6-20-30-7-3-8-31-20;1-15-6-2-3-12-34(15)25-16-14-17(27)21(22-18(28)7-4-8-19(22)35)23(29)24(16)32-26(33-25)36-13-9-20-30-10-5-11-31-20/h3-6,8-9,12,15-16,36H,7,10-11,13-14H2,1-2H3;3*2-5,7-8,14,37H,6,9-13H2,1H3;4-5,7-8,10-11,14-15,35H,2-3,6,9,12-13H2,1H3/t15-,16+;;;;15-/m....1/s1.
What are the key properties of 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?
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 has a molecular weight of 2660.82 g/mol, XLogP of 23.59, 30 rotatable bonds, 5 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158891536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).