(6R)-2-[[3-fluoro-4-[2-methyl-7-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]quinazolin-5-yl]phenyl]methyl]-4-[1-(2-fluoro-4-methylphenyl)-7-methylisoquinolin-3-yl]-6-(1-methylpyrazol-4-yl)morpholine

C49H47F2N9O2 — CID 157045223

IUPAC(6R)-2-[[3-fluoro-4-[2-methyl-7-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]quinazolin-5-yl]phenyl]methyl]-4-[1-(2-fluoro-4-methylphenyl)-7-methylisoquinolin-3-yl]-6-(1-methylpyrazol-4-yl)morpholine
SMILESCc1ccc(-c2nc(N3CC(Cc4ccc(-c5cc(N6CCOC(c7cnn(C)c7)C6)cc6nc(C)ncc56)c(F)c4)O[C@H](c4cnn(C)c4)C3)cc3ccc(C)cc23)c(F)c1
InChIInChI=1S/C49H47F2N9O2/c1-29-6-9-33-18-48(56-49(40(33)14-29)39-10-7-30(2)15-43(39)50)60-26-37(62-47(28-60)35-22-54-58(5)25-35)16-32-8-11-38(44(51)17-32)41-19-36(20-45-42(41)23-52-31(3)55-45)59-12-13-61-46(27-59)34-21-53-57(4)24-34/h6-11,14-15,17-25,37,46-47H,12-13,16,26-28H2,1-5H3/t37?,46?,47-/m0/s1
InChIKeyFSWDYSWLNXBFEK-KUQQLUQTSA-N
MW831.97 g/mol
LogP8.95
Rot. Bonds8

About (6R)-2-[[3-fluoro-4-[2-methyl-7-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]quinazolin-5-yl]phenyl]methyl]-4-[1-(2-fluoro-4-methylphenyl)-7-methylisoquinolin-3-yl]-6-(1-methylpyrazol-4-yl)morpholine

(6R)-2-[[3-fluoro-4-[2-methyl-7-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]quinazolin-5-yl]phenyl]methyl]-4-[1-(2-fluoro-4-methylphenyl)-7-methylisoquinolin-3-yl]-6-(1-methylpyrazol-4-yl)morpholine (PubChem CID 157045223) has the molecular formula C49H47F2N9O2 and a molecular weight of 831.97 g/mol. Its IUPAC name is (6R)-2-[[3-fluoro-4-[2-methyl-7-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]quinazolin-5-yl]phenyl]methyl]-4-[1-(2-fluoro-4-methylphenyl)-7-methylisoquinolin-3-yl]-6-(1-methylpyrazol-4-yl)morpholine.

Molecular Properties

Compound Name(6R)-2-[[3-fluoro-4-[2-methyl-7-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]quinazolin-5-yl]phenyl]methyl]-4-[1-(2-fluoro-4-methylphenyl)-7-methylisoquinolin-3-yl]-6-(1-methylpyrazol-4-yl)morpholine
PubChem CID157045223
Molecular FormulaC49H47F2N9O2
Molecular Weight831.97 g/mol
Exact Mass831.38
IUPAC Name(6R)-2-[[3-fluoro-4-[2-methyl-7-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]quinazolin-5-yl]phenyl]methyl]-4-[1-(2-fluoro-4-methylphenyl)-7-methylisoquinolin-3-yl]-6-(1-methylpyrazol-4-yl)morpholine
SMILESCc1ccc(-c2nc(N3CC(Cc4ccc(-c5cc(N6CCOC(c7cnn(C)c7)C6)cc6nc(C)ncc56)c(F)c4)O[C@H](c4cnn(C)c4)C3)cc3ccc(C)cc23)c(F)c1
InChIInChI=1S/C49H47F2N9O2/c1-29-6-9-33-18-48(56-49(40(33)14-29)39-10-7-30(2)15-43(39)50)60-26-37(62-47(28-60)35-22-54-58(5)25-35)16-32-8-11-38(44(51)17-32)41-19-36(20-45-42(41)23-52-31(3)55-45)59-12-13-61-46(27-59)34-21-53-57(4)24-34/h6-11,14-15,17-25,37,46-47H,12-13,16,26-28H2,1-5H3/t37?,46?,47-/m0/s1
InChIKeyFSWDYSWLNXBFEK-KUQQLUQTSA-N
XLogP8.95
TPSA99.25 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.97
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze (6R)-2-[[3-fluoro-4-[2-methyl-7-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]quinazolin-5-yl]phenyl]methyl]-4-[1-(2-fluoro-4-methylphenyl)-7-methylisoquinolin-3-yl]-6-(1-methylpyrazol-4-yl)morpholine with MolForge

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Related Compounds

[4-Fluoro-2-methyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(3-methylpyridazin-4-yl)methanol
CID 135268350
benzyl (2S)-2-(cyanomethyl)-4-[7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 141667455
benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 141667517
(2R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-(2,4-difluorophenyl)-6,7-dimethylpyrido[2,3-d]pyrimidin-2-yl]-6-[[4-[7,7-dimethyl-2-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]-8H-pyrido[2,3-d]pyrimidin-4-yl]-3-fluorophenyl]methyl]morpholine
CID 157044390
(2R)-2-(1-cyclopropylpyrazol-4-yl)-4-[7-methyl-4-[4-(trifluoromethyl)cyclohexyl]pyrido[2,3-d]pyrimidin-2-yl]morpholine;4-[4-(2,4-difluorophenyl)-6,7-dimethylpyrido[2,3-d]pyrimidin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine;ethane
CID 157044519
(6S)-2-[[4-[2-[(2S)-2-(1-cyclopropylpyrazol-4-yl)morpholin-4-yl]-7-methylpteridin-4-yl]-3-fluorophenyl]methyl]-4-[4-(2-fluoro-4-methylphenyl)-7-methylpteridin-2-yl]-6-(1-methylpyrazol-4-yl)morpholine
CID 157044540
2-Cyclopropyl-4-methoxy-6,7-dimethylquinazoline;2,4-dimethoxy-7-methylquinazoline;2-ethoxy-4-methoxy-7-methylquinazoline;2-imidazol-1-yl-4-methoxy-7-methylquinazoline;4-methoxy-2,6-dimethylquinazoline;4-methoxy-6,7-dimethyl-2-(trifluoromethyl)quinazoline;4-methoxy-6-methyl-2-phenylquinazoline;4-methoxy-7-methyl-2-pyrazol-1-ylquinazoline;4-methoxy-7-methyl-2-pyridin-4-ylquinazoline;4-(4-methoxy-7-methylquinazolin-2-yl)morpholine;4-methoxy-2-phenylquinazoline
CID 157284383
3-[1-(1,1-Difluoro-2,2-dimethylpropoxy)ethyl]quinoline;2-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-methylbenzimidazole;3-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-methylindazole;4-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-2-methylquinoline;4-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]quinoline;5-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]quinoline;6-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]quinoxaline;4-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-2-(trifluoromethyl)quinoline
CID 160651817
2-Cyclopropyl-4-methoxy-6,7-dimethylquinazoline;2-imidazol-1-yl-4-methoxy-7-methylquinazoline;4-methoxy-2,6-dimethylquinazoline;4-methoxy-6,7-dimethyl-2-(trifluoromethyl)quinazoline;4-methoxy-7-methyl-2-pyrazol-1-ylquinazoline;4-methoxy-7-methyl-2-pyridin-4-ylquinazoline;4-(4-methoxy-7-methylquinazolin-2-yl)morpholine;4-methoxy-2-phenylquinazoline
CID 162120819
8-(4-Aza-1-azoniabicyclo[2.2.2]octan-1-yl)-5-(3,4-difluorophenyl)-6-(2-methoxy-2-methylpropyl)-1-(oxan-2-yl)pyrazolo[4,3-g]isoquinoline
CID 166772101
4-[1-(2,2-Difluoroethyl)-3-phenylpyrazol-4-yl]-6-(1-ethoxyethenyl)-7-(1-methylpyrazol-4-yl)quinazoline
CID 169231897
7-[5-but-3-enyl-6-methyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-prop-2-enoxypiperidin-1-yl]pyrido[4,3-d]pyrimidine
CID 171613596

Frequently Asked Questions

What is the IUPAC name of (6R)-2-[[3-fluoro-4-[2-methyl-7-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]quinazolin-5-yl]phenyl]methyl]-4-[1-(2-fluoro-4-methylphenyl)-7-methylisoquinolin-3-yl]-6-(1-methylpyrazol-4-yl)morpholine?
The IUPAC name of (6R)-2-[[3-fluoro-4-[2-methyl-7-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]quinazolin-5-yl]phenyl]methyl]-4-[1-(2-fluoro-4-methylphenyl)-7-methylisoquinolin-3-yl]-6-(1-methylpyrazol-4-yl)morpholine (CID 157045223) is (6R)-2-[[3-fluoro-4-[2-methyl-7-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]quinazolin-5-yl]phenyl]methyl]-4-[1-(2-fluoro-4-methylphenyl)-7-methylisoquinolin-3-yl]-6-(1-methylpyrazol-4-yl)morpholine.
What is the SMILES notation for (6R)-2-[[3-fluoro-4-[2-methyl-7-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]quinazolin-5-yl]phenyl]methyl]-4-[1-(2-fluoro-4-methylphenyl)-7-methylisoquinolin-3-yl]-6-(1-methylpyrazol-4-yl)morpholine?
The canonical SMILES for (6R)-2-[[3-fluoro-4-[2-methyl-7-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]quinazolin-5-yl]phenyl]methyl]-4-[1-(2-fluoro-4-methylphenyl)-7-methylisoquinolin-3-yl]-6-(1-methylpyrazol-4-yl)morpholine is Cc1ccc(-c2nc(N3CC(Cc4ccc(-c5cc(N6CCOC(c7cnn(C)c7)C6)cc6nc(C)ncc56)c(F)c4)O[C@H](c4cnn(C)c4)C3)cc3ccc(C)cc23)c(F)c1.
What is the InChIKey of (6R)-2-[[3-fluoro-4-[2-methyl-7-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]quinazolin-5-yl]phenyl]methyl]-4-[1-(2-fluoro-4-methylphenyl)-7-methylisoquinolin-3-yl]-6-(1-methylpyrazol-4-yl)morpholine?
The InChIKey is FSWDYSWLNXBFEK-KUQQLUQTSA-N. The full InChI is InChI=1S/C49H47F2N9O2/c1-29-6-9-33-18-48(56-49(40(33)14-29)39-10-7-30(2)15-43(39)50)60-26-37(62-47(28-60)35-22-54-58(5)25-35)16-32-8-11-38(44(51)17-32)41-19-36(20-45-42(41)23-52-31(3)55-45)59-12-13-61-46(27-59)34-21-53-57(4)24-34/h6-11,14-15,17-25,37,46-47H,12-13,16,26-28H2,1-5H3/t37?,46?,47-/m0/s1.
What are the key properties of (6R)-2-[[3-fluoro-4-[2-methyl-7-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]quinazolin-5-yl]phenyl]methyl]-4-[1-(2-fluoro-4-methylphenyl)-7-methylisoquinolin-3-yl]-6-(1-methylpyrazol-4-yl)morpholine?
(6R)-2-[[3-fluoro-4-[2-methyl-7-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]quinazolin-5-yl]phenyl]methyl]-4-[1-(2-fluoro-4-methylphenyl)-7-methylisoquinolin-3-yl]-6-(1-methylpyrazol-4-yl)morpholine has a molecular weight of 831.97 g/mol, XLogP of 8.95, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-[[3-fluoro-4-[2-methyl-7-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]quinazolin-5-yl]phenyl]methyl]-4-[1-(2-fluoro-4-methylphenyl)-7-methylisoquinolin-3-yl]-6-(1-methylpyrazol-4-yl)morpholine is sourced from PubChem (CID 157045223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).