2-[[2-[5-[fluoro-[3-[[6-methoxy-2-(6-methyl-3-pyridinyl)quinazolin-4-yl]amino]phenoxy]methyl]-6-methyl-3-pyridinyl]-6-methoxyquinazolin-4-yl]amino]benzamide

C44H36FN9O4 — CID 144501410

IUPAC2-[[2-[5-[fluoro-[3-[[6-methoxy-2-(6-methyl-3-pyridinyl)quinazolin-4-yl]amino]phenoxy]methyl]-6-methyl-3-pyridinyl]-6-methoxyquinazolin-4-yl]amino]benzamide
SMILESCOc1ccc2nc(-c3ccc(C)nc3)nc(Nc3cccc(OC(F)c4cc(-c5nc(Nc6ccccc6C(N)=O)c6cc(OC)ccc6n5)cnc4C)c3)c2c1
InChIInChI=1S/C44H36FN9O4/c1-24-12-13-26(22-47-24)41-50-37-16-14-29(56-3)20-34(37)43(53-41)49-28-8-7-9-31(19-28)58-39(45)33-18-27(23-48-25(33)2)42-51-38-17-15-30(57-4)21-35(38)44(54-42)52-36-11-6-5-10-32(36)40(46)55/h5-23,39H,1-4H3,(H2,46,55)(H,49,50,53)(H,51,52,54)
InChIKeyDSQIHLKQXHAHPJ-UHFFFAOYSA-N
MW773.83 g/mol
LogP8.96
Rot. Bonds12

About 2-[[2-[5-[fluoro-[3-[[6-methoxy-2-(6-methyl-3-pyridinyl)quinazolin-4-yl]amino]phenoxy]methyl]-6-methyl-3-pyridinyl]-6-methoxyquinazolin-4-yl]amino]benzamide

2-[[2-[5-[fluoro-[3-[[6-methoxy-2-(6-methyl-3-pyridinyl)quinazolin-4-yl]amino]phenoxy]methyl]-6-methyl-3-pyridinyl]-6-methoxyquinazolin-4-yl]amino]benzamide (PubChem CID 144501410) has the molecular formula C44H36FN9O4 and a molecular weight of 773.83 g/mol. Its IUPAC name is 2-[[2-[5-[fluoro-[3-[[6-methoxy-2-(6-methyl-3-pyridinyl)quinazolin-4-yl]amino]phenoxy]methyl]-6-methyl-3-pyridinyl]-6-methoxyquinazolin-4-yl]amino]benzamide.

Molecular Properties

Compound Name2-[[2-[5-[fluoro-[3-[[6-methoxy-2-(6-methyl-3-pyridinyl)quinazolin-4-yl]amino]phenoxy]methyl]-6-methyl-3-pyridinyl]-6-methoxyquinazolin-4-yl]amino]benzamide
PubChem CID144501410
Molecular FormulaC44H36FN9O4
Molecular Weight773.83 g/mol
Exact Mass773.29
IUPAC Name2-[[2-[5-[fluoro-[3-[[6-methoxy-2-(6-methyl-3-pyridinyl)quinazolin-4-yl]amino]phenoxy]methyl]-6-methyl-3-pyridinyl]-6-methoxyquinazolin-4-yl]amino]benzamide
SMILESCOc1ccc2nc(-c3ccc(C)nc3)nc(Nc3cccc(OC(F)c4cc(-c5nc(Nc6ccccc6C(N)=O)c6cc(OC)ccc6n5)cnc4C)c3)c2c1
InChIInChI=1S/C44H36FN9O4/c1-24-12-13-26(22-47-24)41-50-37-16-14-29(56-3)20-34(37)43(53-41)49-28-8-7-9-31(19-28)58-39(45)33-18-27(23-48-25(33)2)42-51-38-17-15-30(57-4)21-35(38)44(54-42)52-36-11-6-5-10-32(36)40(46)55/h5-23,39H,1-4H3,(H2,46,55)(H,49,50,53)(H,51,52,54)
InChIKeyDSQIHLKQXHAHPJ-UHFFFAOYSA-N
XLogP8.96
TPSA172.18 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500773.83
LogP ≤ 58.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 2-[[2-[5-[fluoro-[3-[[6-methoxy-2-(6-methyl-3-pyridinyl)quinazolin-4-yl]amino]phenoxy]methyl]-6-methyl-3-pyridinyl]-6-methoxyquinazolin-4-yl]amino]benzamide with MolForge

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Launch Full Analysis

Related Compounds

N-{5-[(7-{[(2S)-2-Hydroxy-3-piperidin-1-ylpropyl]oxy}-6-methoxyquinazolin-4-YL)amino]pyrimidin-2-YL}benzamide
CID 5494424
4-(4-(N-benzoylamino)anilino)-6-methoxy-7-(3-(1-morpholino)propoxy)quinazoline
CID 9914412
N-[5-({6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinazolin-4-yl}amino)pyrimidin-2-yl]benzamide
CID 23646072
N-(3-{[7-Methoxy-6-(2-Pyrrolidin-1-Ylethoxy)quinazolin-4-Yl]amino}-4-Methylphenyl)-2-Morpholin-4-Ylisonicotinamide
CID 5327065
N-[2-({6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinazolin-4-yl}amino)pyrimidin-5-yl]benzamide
CID 23646073
4-ethyl-N-[5-({6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinazolin-4-yl}amino)pyrimidin-2-yl]benzamide
CID 23646076
N-[5-({6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinazolin-4-yl}amino)pyrimidin-2-yl]pyridine-4-carboxamide
CID 23646077
N-{3-[6-(2-Dimethylamino-ethoxy)-7-methoxy-quinazolin-4-ylamino]-4-methyl-phenyl}-2-morpholin-4-yl-isonicotinamide
CID 9959427
N-{3-[6-(2-Diisopropylamino-ethoxy)-7-methoxy-quinazolin-4-ylamino]-4-methyl-phenyl}-2-morpholin-4-yl-isonicotinamide
CID 9960569
N-methyl-4-[2-(4-phenoxyanilino)quinazolin-6-yl]oxypyridine-2-carboxamide
CID 42641056
N-methyl-4-[2-[4-(trifluoromethoxy)anilino]quinazolin-6-yl]oxypyridine-2-carboxamide
CID 44602984
2-anilino-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide
CID 46929748

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-[fluoro-[3-[[6-methoxy-2-(6-methyl-3-pyridinyl)quinazolin-4-yl]amino]phenoxy]methyl]-6-methyl-3-pyridinyl]-6-methoxyquinazolin-4-yl]amino]benzamide?
The IUPAC name of 2-[[2-[5-[fluoro-[3-[[6-methoxy-2-(6-methyl-3-pyridinyl)quinazolin-4-yl]amino]phenoxy]methyl]-6-methyl-3-pyridinyl]-6-methoxyquinazolin-4-yl]amino]benzamide (CID 144501410) is 2-[[2-[5-[fluoro-[3-[[6-methoxy-2-(6-methyl-3-pyridinyl)quinazolin-4-yl]amino]phenoxy]methyl]-6-methyl-3-pyridinyl]-6-methoxyquinazolin-4-yl]amino]benzamide.
What is the SMILES notation for 2-[[2-[5-[fluoro-[3-[[6-methoxy-2-(6-methyl-3-pyridinyl)quinazolin-4-yl]amino]phenoxy]methyl]-6-methyl-3-pyridinyl]-6-methoxyquinazolin-4-yl]amino]benzamide?
The canonical SMILES for 2-[[2-[5-[fluoro-[3-[[6-methoxy-2-(6-methyl-3-pyridinyl)quinazolin-4-yl]amino]phenoxy]methyl]-6-methyl-3-pyridinyl]-6-methoxyquinazolin-4-yl]amino]benzamide is COc1ccc2nc(-c3ccc(C)nc3)nc(Nc3cccc(OC(F)c4cc(-c5nc(Nc6ccccc6C(N)=O)c6cc(OC)ccc6n5)cnc4C)c3)c2c1.
What is the InChIKey of 2-[[2-[5-[fluoro-[3-[[6-methoxy-2-(6-methyl-3-pyridinyl)quinazolin-4-yl]amino]phenoxy]methyl]-6-methyl-3-pyridinyl]-6-methoxyquinazolin-4-yl]amino]benzamide?
The InChIKey is DSQIHLKQXHAHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36FN9O4/c1-24-12-13-26(22-47-24)41-50-37-16-14-29(56-3)20-34(37)43(53-41)49-28-8-7-9-31(19-28)58-39(45)33-18-27(23-48-25(33)2)42-51-38-17-15-30(57-4)21-35(38)44(54-42)52-36-11-6-5-10-32(36)40(46)55/h5-23,39H,1-4H3,(H2,46,55)(H,49,50,53)(H,51,52,54).
What are the key properties of 2-[[2-[5-[fluoro-[3-[[6-methoxy-2-(6-methyl-3-pyridinyl)quinazolin-4-yl]amino]phenoxy]methyl]-6-methyl-3-pyridinyl]-6-methoxyquinazolin-4-yl]amino]benzamide?
2-[[2-[5-[fluoro-[3-[[6-methoxy-2-(6-methyl-3-pyridinyl)quinazolin-4-yl]amino]phenoxy]methyl]-6-methyl-3-pyridinyl]-6-methoxyquinazolin-4-yl]amino]benzamide has a molecular weight of 773.83 g/mol, XLogP of 8.96, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[5-[fluoro-[3-[[6-methoxy-2-(6-methyl-3-pyridinyl)quinazolin-4-yl]amino]phenoxy]methyl]-6-methyl-3-pyridinyl]-6-methoxyquinazolin-4-yl]amino]benzamide is sourced from PubChem (CID 144501410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).