6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]-2-[[(3S)-oxolan-3-yl]methoxy]quinazoline

C56H51FN4O4 — CID 176800095

IUPAC6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]-2-[[(3S)-oxolan-3-yl]methoxy]quinazoline
SMILESC#Cc1ccc(COc2c(-c3c(C)c(F)cc4nn(C(c5ccccc5)(c5ccccc5)c5ccccc5)cc34)c(C3CC3)cc3c(OC(C)(C)C)nc(OC[C@H]4CCOC4)nc23)cc1
InChIInChI=1S/C56H51FN4O4/c1-6-37-22-24-38(25-23-37)34-63-52-50(44(40-26-27-40)30-45-51(52)58-54(59-53(45)65-55(3,4)5)64-35-39-28-29-62-33-39)49-36(2)47(57)31-48-46(49)32-61(60-48)56(41-16-10-7-11-17-41,42-18-12-8-13-19-42)43-20-14-9-15-21-43/h1,7-25,30-32,39-40H,26-29,33-35H2,2-5H3/t39-/m0/s1
InChIKeyGDQNDIMIKNBFLU-KDXMTYKHSA-N
MW863.05 g/mol
LogP11.96
Rot. Bonds13

About 6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]-2-[[(3S)-oxolan-3-yl]methoxy]quinazoline

6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]-2-[[(3S)-oxolan-3-yl]methoxy]quinazoline (PubChem CID 176800095) has the molecular formula C56H51FN4O4 and a molecular weight of 863.05 g/mol. Its IUPAC name is 6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]-2-[[(3S)-oxolan-3-yl]methoxy]quinazoline.

Molecular Properties

Compound Name6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]-2-[[(3S)-oxolan-3-yl]methoxy]quinazoline
PubChem CID176800095
Molecular FormulaC56H51FN4O4
Molecular Weight863.05 g/mol
Exact Mass862.39
IUPAC Name6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]-2-[[(3S)-oxolan-3-yl]methoxy]quinazoline
SMILESC#Cc1ccc(COc2c(-c3c(C)c(F)cc4nn(C(c5ccccc5)(c5ccccc5)c5ccccc5)cc34)c(C3CC3)cc3c(OC(C)(C)C)nc(OC[C@H]4CCOC4)nc23)cc1
InChIInChI=1S/C56H51FN4O4/c1-6-37-22-24-38(25-23-37)34-63-52-50(44(40-26-27-40)30-45-51(52)58-54(59-53(45)65-55(3,4)5)64-35-39-28-29-62-33-39)49-36(2)47(57)31-48-46(49)32-61(60-48)56(41-16-10-7-11-17-41,42-18-12-8-13-19-42)43-20-14-9-15-21-43/h1,7-25,30-32,39-40H,26-29,33-35H2,2-5H3/t39-/m0/s1
InChIKeyGDQNDIMIKNBFLU-KDXMTYKHSA-N
XLogP11.96
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.05
LogP ≤ 511.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-3-[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]quinazolin-2-yl]oxybutan-2-ol
CID 176800135
4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(2-methylpropan-2-yl)oxy]quinazolin-8-yl]oxymethyl]benzoic acid
CID 170787886
tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-hydroxy-2-[[(3S)-oxolan-3-yl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 171604270
tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2R)-1-methoxypropan-2-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 171604316
tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[(4-ethynylcyclohexa-1,3-dien-1-yl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 175991804
6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[[(3R)-oxolan-3-yl]methoxy]-3H-quinazolin-4-one
CID 176800093
4-[[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-[(2S)-2-methoxypropoxy]-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]quinolin-8-yl]oxymethyl]benzoic acid
CID 170735871
tert-butyl (3S)-3-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[(4-methoxycarbonylphenyl)methoxy]-2-[(2S)-2-methoxypropoxy]quinolin-4-yl]oxypyrrolidine-1-carboxylate
CID 170735870
tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(3R)-oxolan-3-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 168953533
6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3H-quinazolin-4-one
CID 176914947
tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(3-methylpyrazin-2-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 175991823
tert-butyl (1S,4S)-5-[6-cyclopropyl-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-8-[[4-[1-[(2S)-1-[(2S,4R)-2-[[(1R)-1-[4-(3-fluoro-2-pyridinyl)phenyl]-2-hydroxyethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 175991861

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]-2-[[(3S)-oxolan-3-yl]methoxy]quinazoline?
The IUPAC name of 6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]-2-[[(3S)-oxolan-3-yl]methoxy]quinazoline (CID 176800095) is 6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]-2-[[(3S)-oxolan-3-yl]methoxy]quinazoline.
What is the SMILES notation for 6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]-2-[[(3S)-oxolan-3-yl]methoxy]quinazoline?
The canonical SMILES for 6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]-2-[[(3S)-oxolan-3-yl]methoxy]quinazoline is C#Cc1ccc(COc2c(-c3c(C)c(F)cc4nn(C(c5ccccc5)(c5ccccc5)c5ccccc5)cc34)c(C3CC3)cc3c(OC(C)(C)C)nc(OC[C@H]4CCOC4)nc23)cc1.
What is the InChIKey of 6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]-2-[[(3S)-oxolan-3-yl]methoxy]quinazoline?
The InChIKey is GDQNDIMIKNBFLU-KDXMTYKHSA-N. The full InChI is InChI=1S/C56H51FN4O4/c1-6-37-22-24-38(25-23-37)34-63-52-50(44(40-26-27-40)30-45-51(52)58-54(59-53(45)65-55(3,4)5)64-35-39-28-29-62-33-39)49-36(2)47(57)31-48-46(49)32-61(60-48)56(41-16-10-7-11-17-41,42-18-12-8-13-19-42)43-20-14-9-15-21-43/h1,7-25,30-32,39-40H,26-29,33-35H2,2-5H3/t39-/m0/s1.
What are the key properties of 6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]-2-[[(3S)-oxolan-3-yl]methoxy]quinazoline?
6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]-2-[[(3S)-oxolan-3-yl]methoxy]quinazoline has a molecular weight of 863.05 g/mol, XLogP of 11.96, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-8-[(4-ethynylphenyl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-4-[(2-methylpropan-2-yl)oxy]-2-[[(3S)-oxolan-3-yl]methoxy]quinazoline is sourced from PubChem (CID 176800095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).