6-[3-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-(fluoromethyl)phenyl]-2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine

C67H58F2N8OS2 — CID 143177750

IUPAC6-[3-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-(fluoromethyl)phenyl]-2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine
SMILESCOc1ccc(N(Cc2ccccc2)c2nc(NCc3ccccc3Sc3cc(-c4ccc5nc(NCc6ccccc6Sc6ccccc6CF)nc(Nc6ccccc6C(C)C)c5c4)ccc3CF)nc3ccccc23)cc1
InChIInChI=1S/C67H58F2N8OS2/c1-44(2)54-22-10-12-24-57(54)72-64-56-37-46(31-36-59(56)74-66(75-64)70-41-50-20-8-15-27-61(50)79-60-26-14-7-19-48(60)39-68)47-29-30-49(40-69)63(38-47)80-62-28-16-9-21-51(62)42-71-67-73-58-25-13-11-23-55(58)65(76-67)77(43-45-17-5-4-6-18-45)52-32-34-53(78-3)35-33-52/h4-38,44H,39-43H2,1-3H3,(H,71,73,76)(H2,70,72,74,75)
InChIKeyYUNPLLYCZXUUAF-UHFFFAOYSA-N
MW1093.39 g/mol
LogP17.92
Rot. Bonds21

About 6-[3-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-(fluoromethyl)phenyl]-2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine

6-[3-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-(fluoromethyl)phenyl]-2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine (PubChem CID 143177750) has the molecular formula C67H58F2N8OS2 and a molecular weight of 1093.39 g/mol. Its IUPAC name is 6-[3-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-(fluoromethyl)phenyl]-2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name6-[3-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-(fluoromethyl)phenyl]-2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine
PubChem CID143177750
Molecular FormulaC67H58F2N8OS2
Molecular Weight1093.39 g/mol
Exact Mass1092.41
IUPAC Name6-[3-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-(fluoromethyl)phenyl]-2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine
SMILESCOc1ccc(N(Cc2ccccc2)c2nc(NCc3ccccc3Sc3cc(-c4ccc5nc(NCc6ccccc6Sc6ccccc6CF)nc(Nc6ccccc6C(C)C)c5c4)ccc3CF)nc3ccccc23)cc1
InChIInChI=1S/C67H58F2N8OS2/c1-44(2)54-22-10-12-24-57(54)72-64-56-37-46(31-36-59(56)74-66(75-64)70-41-50-20-8-15-27-61(50)79-60-26-14-7-19-48(60)39-68)47-29-30-49(40-69)63(38-47)80-62-28-16-9-21-51(62)42-71-67-73-58-25-13-11-23-55(58)65(76-67)77(43-45-17-5-4-6-18-45)52-32-34-53(78-3)35-33-52/h4-38,44H,39-43H2,1-3H3,(H,71,73,76)(H2,70,72,74,75)
InChIKeyYUNPLLYCZXUUAF-UHFFFAOYSA-N
XLogP17.92
TPSA100.12 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001093.39
LogP ≤ 517.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 6-[3-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-(fluoromethyl)phenyl]-2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine with MolForge

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Related Compounds

4-N-benzyl-2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(4-methoxyphenyl)quinazoline-2,4-diamine
CID 11721251
4-N-cyclopentyl-6-[4-(fluoromethyl)-3-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]-2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]quinazoline-2,4-diamine
CID 143177765
4-N-cyclopentyl-6-[4-(fluoromethyl)-3-[2-[[[6-methyl-4-(2-propan-2-ylanilino)-6,7-dihydroquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]-2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]quinazoline-2,4-diamine
CID 143177793
6-[2,8-difluoro-4-[(2S)-2-methylpiperazin-1-yl]-6-(trifluoromethylsulfanyl)quinazolin-7-yl]-5-iodo-N,N-bis[(4-methoxyphenyl)methyl]-4-methylpyridin-2-amine
CID 155267408
[2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
CID 3865576
[2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate
CID 11541860
4-N-benzyl-2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]-4-N-(4-methoxyphenyl)quinazoline-2,4-diamine
CID 11664367
3-{4-[(4-Methoxy-phenyl)-methyl-amino]-quinazolin-2-ylamino}-1-({4-[(4-methoxy-phenyl)-methyl-amino]-quinazolin-2-yl}-methyl-amino)-propane
CID 59237274
4-N-cyclohexyl-6-phenoxathiin-4-ylquinazoline-2,4-diamine
CID 69015147
2-[5-[4-(4-methoxyanilino)quinazolin-2-yl]thiophen-2-yl]-N-(4-methoxyphenyl)quinazolin-4-amine
CID 117825200
[4-[2-[[2-[2-(acetyloxymethyl)phenyl]sulfanylphenyl]methylamino]-4-(2-propan-2-ylanilino)quinazolin-6-yl]-2-[2-[[[4-(N-benzyl-4-methoxyanilino)-8,8a-dihydroquinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate
CID 143177619
6-[3-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-(methoxymethyl)phenyl]-2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine
CID 143177630

Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-(fluoromethyl)phenyl]-2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine?
The IUPAC name of 6-[3-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-(fluoromethyl)phenyl]-2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine (CID 143177750) is 6-[3-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-(fluoromethyl)phenyl]-2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine.
What is the SMILES notation for 6-[3-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-(fluoromethyl)phenyl]-2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine?
The canonical SMILES for 6-[3-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-(fluoromethyl)phenyl]-2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine is COc1ccc(N(Cc2ccccc2)c2nc(NCc3ccccc3Sc3cc(-c4ccc5nc(NCc6ccccc6Sc6ccccc6CF)nc(Nc6ccccc6C(C)C)c5c4)ccc3CF)nc3ccccc23)cc1.
What is the InChIKey of 6-[3-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-(fluoromethyl)phenyl]-2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine?
The InChIKey is YUNPLLYCZXUUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H58F2N8OS2/c1-44(2)54-22-10-12-24-57(54)72-64-56-37-46(31-36-59(56)74-66(75-64)70-41-50-20-8-15-27-61(50)79-60-26-14-7-19-48(60)39-68)47-29-30-49(40-69)63(38-47)80-62-28-16-9-21-51(62)42-71-67-73-58-25-13-11-23-55(58)65(76-67)77(43-45-17-5-4-6-18-45)52-32-34-53(78-3)35-33-52/h4-38,44H,39-43H2,1-3H3,(H,71,73,76)(H2,70,72,74,75).
What are the key properties of 6-[3-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-(fluoromethyl)phenyl]-2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine?
6-[3-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-(fluoromethyl)phenyl]-2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine has a molecular weight of 1093.39 g/mol, XLogP of 17.92, 21 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-4-(fluoromethyl)phenyl]-2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine is sourced from PubChem (CID 143177750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).