1-[5-[7-(dimethylamino)quinazolin-4-yl]oxyindazol-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one;1-[4-[7-(4-ethylpiperazin-1-yl)quinazolin-4-yl]oxyphenyl]-4-(6-methyl-3-pyridinyl)butan-2-one;1-[4-[7-(4-hydroxypiperidin-1-yl)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one;4-(6-methyl-3-pyridinyl)-1-[4-[7-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]quinazolin-4-yl]oxyphenyl]butan-2-one

C116H116F6N20O9 — CID 165042451

IUPAC1-[5-[7-(dimethylamino)quinazolin-4-yl]oxyindazol-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one;1-[4-[7-(4-ethylpiperazin-1-yl)quinazolin-4-yl]oxyphenyl]-4-(6-methyl-3-pyridinyl)butan-2-one;1-[4-[7-(4-hydroxypiperidin-1-yl)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one;4-(6-methyl-3-pyridinyl)-1-[4-[7-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]quinazolin-4-yl]oxyphenyl]butan-2-one
SMILESCCN1CCN(c2ccc3c(Oc4ccc(CC(=O)CCc5ccc(C)nc5)cc4)ncnc3c2)CC1.CN(C)c1ccc2c(Oc3ccc4c(cnn4C(=O)CCc4ccc(C(F)(F)F)nc4)c3)ncnc2c1.Cc1ccc(CCC(=O)Cc2ccc(Oc3ncnc4cc(N5C[C@@H](C)N(C)[C@@H](C)C5)ccc34)cc2)cn1.O=C(CCc1ccc(C(F)(F)F)nc1)Cc1ccc(Oc2ncnc3cc(N4CCC(O)CC4)ccc23)cc1
InChIInChI=1S/C31H35N5O2.C30H33N5O2.C29H27F3N4O3.C26H21F3N6O2/c1-21-5-6-25(17-32-21)7-11-27(37)15-24-8-12-28(13-9-24)38-31-29-14-10-26(16-30(29)33-20-34-31)36-18-22(2)35(4)23(3)19-36;1-3-34-14-16-35(17-15-34)25-9-13-28-29(19-25)32-21-33-30(28)37-27-11-7-23(8-12-27)18-26(36)10-6-24-5-4-22(2)31-20-24;30-29(31,32)27-10-4-20(17-33-27)1-6-23(38)15-19-2-7-24(8-3-19)39-28-25-9-5-21(16-26(25)34-18-35-28)36-13-11-22(37)12-14-36;1-34(2)18-5-7-20-21(12-18)31-15-32-25(20)37-19-6-8-22-17(11-19)14-33-35(22)24(36)10-4-16-3-9-23(30-13-16)26(27,28)29/h5-6,8-10,12-14,16-17,20,22-23H,7,11,15,18-19H2,1-4H3;4-5,7-9,11-13,19-21H,3,6,10,14-18H2,1-2H3;2-5,7-10,16-18,22,37H,1,6,11-15H2;3,5-9,11-15H,4,10H2,1-2H3/t22-,23+;;;
InChIKeyOIPIOBUXYFSJJE-GQOINVLUSA-N
MW2048.32 g/mol
LogP21.48
Rot. Bonds31

About 1-[5-[7-(dimethylamino)quinazolin-4-yl]oxyindazol-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one;1-[4-[7-(4-ethylpiperazin-1-yl)quinazolin-4-yl]oxyphenyl]-4-(6-methyl-3-pyridinyl)butan-2-one;1-[4-[7-(4-hydroxypiperidin-1-yl)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one;4-(6-methyl-3-pyridinyl)-1-[4-[7-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]quinazolin-4-yl]oxyphenyl]butan-2-one

1-[5-[7-(dimethylamino)quinazolin-4-yl]oxyindazol-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one;1-[4-[7-(4-ethylpiperazin-1-yl)quinazolin-4-yl]oxyphenyl]-4-(6-methyl-3-pyridinyl)butan-2-one;1-[4-[7-(4-hydroxypiperidin-1-yl)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one;4-(6-methyl-3-pyridinyl)-1-[4-[7-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]quinazolin-4-yl]oxyphenyl]butan-2-one (PubChem CID 165042451) has the molecular formula C116H116F6N20O9 and a molecular weight of 2048.32 g/mol. Its IUPAC name is 1-[5-[7-(dimethylamino)quinazolin-4-yl]oxyindazol-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one;1-[4-[7-(4-ethylpiperazin-1-yl)quinazolin-4-yl]oxyphenyl]-4-(6-methyl-3-pyridinyl)butan-2-one;1-[4-[7-(4-hydroxypiperidin-1-yl)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one;4-(6-methyl-3-pyridinyl)-1-[4-[7-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]quinazolin-4-yl]oxyphenyl]butan-2-one.

Molecular Properties

Compound Name1-[5-[7-(dimethylamino)quinazolin-4-yl]oxyindazol-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one;1-[4-[7-(4-ethylpiperazin-1-yl)quinazolin-4-yl]oxyphenyl]-4-(6-methyl-3-pyridinyl)butan-2-one;1-[4-[7-(4-hydroxypiperidin-1-yl)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one;4-(6-methyl-3-pyridinyl)-1-[4-[7-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]quinazolin-4-yl]oxyphenyl]butan-2-one
PubChem CID165042451
Molecular FormulaC116H116F6N20O9
Molecular Weight2048.32 g/mol
Exact Mass2046.91
IUPAC Name1-[5-[7-(dimethylamino)quinazolin-4-yl]oxyindazol-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one;1-[4-[7-(4-ethylpiperazin-1-yl)quinazolin-4-yl]oxyphenyl]-4-(6-methyl-3-pyridinyl)butan-2-one;1-[4-[7-(4-hydroxypiperidin-1-yl)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one;4-(6-methyl-3-pyridinyl)-1-[4-[7-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]quinazolin-4-yl]oxyphenyl]butan-2-one
SMILESCCN1CCN(c2ccc3c(Oc4ccc(CC(=O)CCc5ccc(C)nc5)cc4)ncnc3c2)CC1.CN(C)c1ccc2c(Oc3ccc4c(cnn4C(=O)CCc4ccc(C(F)(F)F)nc4)c3)ncnc2c1.Cc1ccc(CCC(=O)Cc2ccc(Oc3ncnc4cc(N5C[C@@H](C)N(C)[C@@H](C)C5)ccc34)cc2)cn1.O=C(CCc1ccc(C(F)(F)F)nc1)Cc1ccc(Oc2ncnc3cc(N4CCC(O)CC4)ccc23)cc1
InChIInChI=1S/C31H35N5O2.C30H33N5O2.C29H27F3N4O3.C26H21F3N6O2/c1-21-5-6-25(17-32-21)7-11-27(37)15-24-8-12-28(13-9-24)38-31-29-14-10-26(16-30(29)33-20-34-31)36-18-22(2)35(4)23(3)19-36;1-3-34-14-16-35(17-15-34)25-9-13-28-29(19-25)32-21-33-30(28)37-27-11-7-23(8-12-27)18-26(36)10-6-24-5-4-22(2)31-20-24;30-29(31,32)27-10-4-20(17-33-27)1-6-23(38)15-19-2-7-24(8-3-19)39-28-25-9-5-21(16-26(25)34-18-35-28)36-13-11-22(37)12-14-36;1-34(2)18-5-7-20-21(12-18)31-15-32-25(20)37-19-6-8-22-17(11-19)14-33-35(22)24(36)10-4-16-3-9-23(30-13-16)26(27,28)29/h5-6,8-10,12-14,16-17,20,22-23H,7,11,15,18-19H2,1-4H3;4-5,7-9,11-13,19-21H,3,6,10,14-18H2,1-2H3;2-5,7-10,16-18,22,37H,1,6,11-15H2;3,5-9,11-15H,4,10H2,1-2H3/t22-,23+;;;
InChIKeyOIPIOBUXYFSJJE-GQOINVLUSA-N
XLogP21.48
TPSA317.37 Ų
H-Bond Donors1
H-Bond Acceptors29
Rotatable Bonds31
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002048.32
LogP ≤ 521.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1029

Analyze 1-[5-[7-(dimethylamino)quinazolin-4-yl]oxyindazol-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one;1-[4-[7-(4-ethylpiperazin-1-yl)quinazolin-4-yl]oxyphenyl]-4-(6-methyl-3-pyridinyl)butan-2-one;1-[4-[7-(4-hydroxypiperidin-1-yl)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one;4-(6-methyl-3-pyridinyl)-1-[4-[7-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]quinazolin-4-yl]oxyphenyl]butan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[7-(dimethylamino)quinazolin-4-yl]oxyindazol-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one;1-[4-[7-(4-ethylpiperazin-1-yl)quinazolin-4-yl]oxyphenyl]-4-(6-methyl-3-pyridinyl)butan-2-one;1-[4-[7-(4-hydroxypiperidin-1-yl)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one;4-(6-methyl-3-pyridinyl)-1-[4-[7-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]quinazolin-4-yl]oxyphenyl]butan-2-one?
The IUPAC name of 1-[5-[7-(dimethylamino)quinazolin-4-yl]oxyindazol-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one;1-[4-[7-(4-ethylpiperazin-1-yl)quinazolin-4-yl]oxyphenyl]-4-(6-methyl-3-pyridinyl)butan-2-one;1-[4-[7-(4-hydroxypiperidin-1-yl)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one;4-(6-methyl-3-pyridinyl)-1-[4-[7-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]quinazolin-4-yl]oxyphenyl]butan-2-one (CID 165042451) is 1-[5-[7-(dimethylamino)quinazolin-4-yl]oxyindazol-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one;1-[4-[7-(4-ethylpiperazin-1-yl)quinazolin-4-yl]oxyphenyl]-4-(6-methyl-3-pyridinyl)butan-2-one;1-[4-[7-(4-hydroxypiperidin-1-yl)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one;4-(6-methyl-3-pyridinyl)-1-[4-[7-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]quinazolin-4-yl]oxyphenyl]butan-2-one.
What is the SMILES notation for 1-[5-[7-(dimethylamino)quinazolin-4-yl]oxyindazol-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one;1-[4-[7-(4-ethylpiperazin-1-yl)quinazolin-4-yl]oxyphenyl]-4-(6-methyl-3-pyridinyl)butan-2-one;1-[4-[7-(4-hydroxypiperidin-1-yl)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one;4-(6-methyl-3-pyridinyl)-1-[4-[7-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]quinazolin-4-yl]oxyphenyl]butan-2-one?
The canonical SMILES for 1-[5-[7-(dimethylamino)quinazolin-4-yl]oxyindazol-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one;1-[4-[7-(4-ethylpiperazin-1-yl)quinazolin-4-yl]oxyphenyl]-4-(6-methyl-3-pyridinyl)butan-2-one;1-[4-[7-(4-hydroxypiperidin-1-yl)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one;4-(6-methyl-3-pyridinyl)-1-[4-[7-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]quinazolin-4-yl]oxyphenyl]butan-2-one is CCN1CCN(c2ccc3c(Oc4ccc(CC(=O)CCc5ccc(C)nc5)cc4)ncnc3c2)CC1.CN(C)c1ccc2c(Oc3ccc4c(cnn4C(=O)CCc4ccc(C(F)(F)F)nc4)c3)ncnc2c1.Cc1ccc(CCC(=O)Cc2ccc(Oc3ncnc4cc(N5C[C@@H](C)N(C)[C@@H](C)C5)ccc34)cc2)cn1.O=C(CCc1ccc(C(F)(F)F)nc1)Cc1ccc(Oc2ncnc3cc(N4CCC(O)CC4)ccc23)cc1.
What is the InChIKey of 1-[5-[7-(dimethylamino)quinazolin-4-yl]oxyindazol-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one;1-[4-[7-(4-ethylpiperazin-1-yl)quinazolin-4-yl]oxyphenyl]-4-(6-methyl-3-pyridinyl)butan-2-one;1-[4-[7-(4-hydroxypiperidin-1-yl)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one;4-(6-methyl-3-pyridinyl)-1-[4-[7-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]quinazolin-4-yl]oxyphenyl]butan-2-one?
The InChIKey is OIPIOBUXYFSJJE-GQOINVLUSA-N. The full InChI is InChI=1S/C31H35N5O2.C30H33N5O2.C29H27F3N4O3.C26H21F3N6O2/c1-21-5-6-25(17-32-21)7-11-27(37)15-24-8-12-28(13-9-24)38-31-29-14-10-26(16-30(29)33-20-34-31)36-18-22(2)35(4)23(3)19-36;1-3-34-14-16-35(17-15-34)25-9-13-28-29(19-25)32-21-33-30(28)37-27-11-7-23(8-12-27)18-26(36)10-6-24-5-4-22(2)31-20-24;30-29(31,32)27-10-4-20(17-33-27)1-6-23(38)15-19-2-7-24(8-3-19)39-28-25-9-5-21(16-26(25)34-18-35-28)36-13-11-22(37)12-14-36;1-34(2)18-5-7-20-21(12-18)31-15-32-25(20)37-19-6-8-22-17(11-19)14-33-35(22)24(36)10-4-16-3-9-23(30-13-16)26(27,28)29/h5-6,8-10,12-14,16-17,20,22-23H,7,11,15,18-19H2,1-4H3;4-5,7-9,11-13,19-21H,3,6,10,14-18H2,1-2H3;2-5,7-10,16-18,22,37H,1,6,11-15H2;3,5-9,11-15H,4,10H2,1-2H3/t22-,23+;;;.
What are the key properties of 1-[5-[7-(dimethylamino)quinazolin-4-yl]oxyindazol-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one;1-[4-[7-(4-ethylpiperazin-1-yl)quinazolin-4-yl]oxyphenyl]-4-(6-methyl-3-pyridinyl)butan-2-one;1-[4-[7-(4-hydroxypiperidin-1-yl)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one;4-(6-methyl-3-pyridinyl)-1-[4-[7-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]quinazolin-4-yl]oxyphenyl]butan-2-one?
1-[5-[7-(dimethylamino)quinazolin-4-yl]oxyindazol-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one;1-[4-[7-(4-ethylpiperazin-1-yl)quinazolin-4-yl]oxyphenyl]-4-(6-methyl-3-pyridinyl)butan-2-one;1-[4-[7-(4-hydroxypiperidin-1-yl)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one;4-(6-methyl-3-pyridinyl)-1-[4-[7-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]quinazolin-4-yl]oxyphenyl]butan-2-one has a molecular weight of 2048.32 g/mol, XLogP of 21.48, 31 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[7-(dimethylamino)quinazolin-4-yl]oxyindazol-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one;1-[4-[7-(4-ethylpiperazin-1-yl)quinazolin-4-yl]oxyphenyl]-4-(6-methyl-3-pyridinyl)butan-2-one;1-[4-[7-(4-hydroxypiperidin-1-yl)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one;4-(6-methyl-3-pyridinyl)-1-[4-[7-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]quinazolin-4-yl]oxyphenyl]butan-2-one is sourced from PubChem (CID 165042451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).