4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(piperidin-4-ylmethoxy)quinazoline;4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]quinazoline

C50H51F5N8O6 — CID 159968089

IUPAC4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(piperidin-4-ylmethoxy)quinazoline;4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]quinazoline
SMILESCOc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCC1CCN(CC(F)(F)F)CC1.COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCC1CCNCC1
InChIInChI=1S/C26H26F4N4O3.C24H25FN4O3/c1-15-9-17-19(33-15)3-4-21(24(17)27)37-25-18-10-22(35-2)23(11-20(18)31-14-32-25)36-12-16-5-7-34(8-6-16)13-26(28,29)30;1-14-9-16-18(29-14)3-4-20(23(16)25)32-24-17-10-21(30-2)22(11-19(17)27-13-28-24)31-12-15-5-7-26-8-6-15/h3-4,9-11,14,16,33H,5-8,12-13H2,1-2H3;3-4,9-11,13,15,26,29H,5-8,12H2,1-2H3
InChIKeyOEERLKQUBGSOTA-UHFFFAOYSA-N
MW955.00 g/mol
LogP10.75
Rot. Bonds13

About 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(piperidin-4-ylmethoxy)quinazoline;4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]quinazoline

4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(piperidin-4-ylmethoxy)quinazoline;4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]quinazoline (PubChem CID 159968089) has the molecular formula C50H51F5N8O6 and a molecular weight of 955.00 g/mol. Its IUPAC name is 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(piperidin-4-ylmethoxy)quinazoline;4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]quinazoline.

Molecular Properties

Compound Name4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(piperidin-4-ylmethoxy)quinazoline;4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]quinazoline
PubChem CID159968089
Molecular FormulaC50H51F5N8O6
Molecular Weight955.00 g/mol
Exact Mass954.39
IUPAC Name4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(piperidin-4-ylmethoxy)quinazoline;4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]quinazoline
SMILESCOc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCC1CCN(CC(F)(F)F)CC1.COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCC1CCNCC1
InChIInChI=1S/C26H26F4N4O3.C24H25FN4O3/c1-15-9-17-19(33-15)3-4-21(24(17)27)37-25-18-10-22(35-2)23(11-20(18)31-14-32-25)36-12-16-5-7-34(8-6-16)13-26(28,29)30;1-14-9-16-18(29-14)3-4-20(23(16)25)32-24-17-10-21(30-2)22(11-19(17)27-13-28-24)31-12-15-5-7-26-8-6-15/h3-4,9-11,14,16,33H,5-8,12-13H2,1-2H3;3-4,9-11,13,15,26,29H,5-8,12H2,1-2H3
InChIKeyOEERLKQUBGSOTA-UHFFFAOYSA-N
XLogP10.75
TPSA153.79 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500955.00
LogP ≤ 510.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(piperidin-4-ylmethoxy)quinazoline;4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]quinazoline with MolForge

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Related Compounds

Cediranib
CID 9933475
4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-[4-(1H-indol-4-yloxy)phenyl]piperazine-1-carboxamide
CID 10121709
N-(1H-indol-4-yl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 5330183
4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-[4-(2,3-dihydro-1H-indol-4-yloxy)phenyl]piperazine-1-carboxamide
CID 10121737
4-[7-(2-Methoxy-ethoxy)-quinazolin-4-yl]-piperazine-1-carboxylic acid [4-(1H-indol-5-yloxy)-phenyl]-amide
CID 10165712
4-[6-Methoxy-7-(2-methoxy-ethoxy)-quinazolin-4-yl]-piperazine-1-carboxylic acid [4-(1H-indol-5-yloxy)-phenyl]-amide
CID 10209993
N-(4-(6,7-dimethoxyquinazolin-4-yloxy)-3-fluorophenyl)-2-oxo-3-phenylimidazolidine-1-carboxamide
CID 45483519
Synthesis of 7-(3-[4,4-bis(hydroxymethyl)-1-piperidinyl]propoxy)-4-(4-fluoro-2-methyl-1H-indol-5-yloxy)-6-methoxyquinazoline
CID 138562485
Cediranib Maleate
CID 11226834
1-(4-Ethyl-7-methoxy-quinazolin-6-yloxy)-3-[2-(1H-indol-2-yl)-1,1-dimethyl-ethylamino]-propan-2-ol
CID 44389831
1-(4-Ethyl-6-methoxy-quinazolin-7-yloxy)-3-[2-(1H-indol-2-yl)-1,1-dimethyl-ethylamino]-propan-2-ol
CID 44389899
N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-phenylpyrimidine-2-carboxamide
CID 73346396

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(piperidin-4-ylmethoxy)quinazoline;4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]quinazoline?
The IUPAC name of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(piperidin-4-ylmethoxy)quinazoline;4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]quinazoline (CID 159968089) is 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(piperidin-4-ylmethoxy)quinazoline;4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]quinazoline.
What is the SMILES notation for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(piperidin-4-ylmethoxy)quinazoline;4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]quinazoline?
The canonical SMILES for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(piperidin-4-ylmethoxy)quinazoline;4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]quinazoline is COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCC1CCN(CC(F)(F)F)CC1.COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCC1CCNCC1.
What is the InChIKey of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(piperidin-4-ylmethoxy)quinazoline;4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]quinazoline?
The InChIKey is OEERLKQUBGSOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4N4O3.C24H25FN4O3/c1-15-9-17-19(33-15)3-4-21(24(17)27)37-25-18-10-22(35-2)23(11-20(18)31-14-32-25)36-12-16-5-7-34(8-6-16)13-26(28,29)30;1-14-9-16-18(29-14)3-4-20(23(16)25)32-24-17-10-21(30-2)22(11-19(17)27-13-28-24)31-12-15-5-7-26-8-6-15/h3-4,9-11,14,16,33H,5-8,12-13H2,1-2H3;3-4,9-11,13,15,26,29H,5-8,12H2,1-2H3.
What are the key properties of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(piperidin-4-ylmethoxy)quinazoline;4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]quinazoline?
4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(piperidin-4-ylmethoxy)quinazoline;4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]quinazoline has a molecular weight of 955.00 g/mol, XLogP of 10.75, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(piperidin-4-ylmethoxy)quinazoline;4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]quinazoline is sourced from PubChem (CID 159968089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).