[2-[2-[[[4-[5-[4-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-3-(hydroxymethyl)phenyl]-2-propan-2-ylanilino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol

C67H60N8O3S2 — CID 146891160

IUPAC[2-[2-[[[4-[5-[4-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-3-(hydroxymethyl)phenyl]-2-propan-2-ylanilino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
SMILESCOc1ccc(N(Cc2ccccc2)c2nc(NCc3ccccc3Sc3ccc(-c4ccc(C(C)C)c(Nc5nc(NCc6ccccc6Sc6ccccc6CO)nc6ccccc56)c4)cc3CO)nc3ccccc23)cc1
InChIInChI=1S/C67H60N8O3S2/c1-44(2)54-35-29-47(38-59(54)70-64-55-22-10-12-24-57(55)71-66(73-64)68-39-48-19-7-14-26-60(48)79-62-28-16-9-21-50(62)42-76)46-30-36-63(51(37-46)43-77)80-61-27-15-8-20-49(61)40-69-67-72-58-25-13-11-23-56(58)65(74-67)75(41-45-17-5-4-6-18-45)52-31-33-53(78-3)34-32-52/h4-38,44,76-77H,39-43H2,1-3H3,(H,69,72,74)(H2,68,70,71,73)
InChIKeySZRVLNZSVPSEMB-UHFFFAOYSA-N
MW1089.40 g/mol
LogP15.97
Rot. Bonds21

About [2-[2-[[[4-[5-[4-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-3-(hydroxymethyl)phenyl]-2-propan-2-ylanilino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol

[2-[2-[[[4-[5-[4-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-3-(hydroxymethyl)phenyl]-2-propan-2-ylanilino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol (PubChem CID 146891160) has the molecular formula C67H60N8O3S2 and a molecular weight of 1089.40 g/mol. Its IUPAC name is [2-[2-[[[4-[5-[4-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-3-(hydroxymethyl)phenyl]-2-propan-2-ylanilino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol.

Molecular Properties

Compound Name[2-[2-[[[4-[5-[4-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-3-(hydroxymethyl)phenyl]-2-propan-2-ylanilino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
PubChem CID146891160
Molecular FormulaC67H60N8O3S2
Molecular Weight1089.40 g/mol
Exact Mass1088.42
IUPAC Name[2-[2-[[[4-[5-[4-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-3-(hydroxymethyl)phenyl]-2-propan-2-ylanilino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
SMILESCOc1ccc(N(Cc2ccccc2)c2nc(NCc3ccccc3Sc3ccc(-c4ccc(C(C)C)c(Nc5nc(NCc6ccccc6Sc6ccccc6CO)nc6ccccc56)c4)cc3CO)nc3ccccc23)cc1
InChIInChI=1S/C67H60N8O3S2/c1-44(2)54-35-29-47(38-59(54)70-64-55-22-10-12-24-57(55)71-66(73-64)68-39-48-19-7-14-26-60(48)79-62-28-16-9-21-50(62)42-76)46-30-36-63(51(37-46)43-77)80-61-27-15-8-20-49(61)40-69-67-72-58-25-13-11-23-56(58)65(74-67)75(41-45-17-5-4-6-18-45)52-31-33-53(78-3)34-32-52/h4-38,44,76-77H,39-43H2,1-3H3,(H,69,72,74)(H2,68,70,71,73)
InChIKeySZRVLNZSVPSEMB-UHFFFAOYSA-N
XLogP15.97
TPSA140.58 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001089.40
LogP ≤ 515.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze [2-[2-[[[4-[5-[4-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-3-(hydroxymethyl)phenyl]-2-propan-2-ylanilino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol with MolForge

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Related Compounds

methyl 2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate
CID 11563466
6-[3-[2-[[[4-(N-benzyl-4-methoxyanilino)-1,2-dihydroquinazolin-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 143177718
methyl 2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate
CID 11692296
3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]butan-1-ol
CID 58966833
4-[3-hydroxy-1-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]propyl]-2-methoxyphenol
CID 71167465
[2-[2-[[[4-[(6-fluoro-1,3-benzoxathiol-2-yl)amino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
CID 58966835
(3S)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-phenylpropan-1-ol
CID 58966837
4-N-cyclopentyl-2-N-[(3-phenoxyphenyl)methyl]quinazoline-2,4-diamine;4-N-cyclopentyl-2-N-(4-phenoxyphenyl)quinazoline-2,4-diamine;4-N-cyclopentyl-2-N-(2-phenylsulfanylphenyl)quinazoline-2,4-diamine;[2-[2-[[[4-(oxan-4-ylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
CID 159968112
[2-[2-[[[4-[[4-(hydroxymethyl)oxan-4-yl]amino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
CID 58966821
[2-[2-[[[4-[[4-(hydroxymethyl)thian-4-yl]amino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
CID 58966884
[1-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-2,3-dihydro-1H-benzo[f]chromen-2-yl]methanol
CID 58966878
4-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]piperidine-1-sulfonamide
CID 58966869

Frequently Asked Questions

What is the IUPAC name of [2-[2-[[[4-[5-[4-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-3-(hydroxymethyl)phenyl]-2-propan-2-ylanilino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol?
The IUPAC name of [2-[2-[[[4-[5-[4-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-3-(hydroxymethyl)phenyl]-2-propan-2-ylanilino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol (CID 146891160) is [2-[2-[[[4-[5-[4-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-3-(hydroxymethyl)phenyl]-2-propan-2-ylanilino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol.
What is the SMILES notation for [2-[2-[[[4-[5-[4-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-3-(hydroxymethyl)phenyl]-2-propan-2-ylanilino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol?
The canonical SMILES for [2-[2-[[[4-[5-[4-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-3-(hydroxymethyl)phenyl]-2-propan-2-ylanilino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol is COc1ccc(N(Cc2ccccc2)c2nc(NCc3ccccc3Sc3ccc(-c4ccc(C(C)C)c(Nc5nc(NCc6ccccc6Sc6ccccc6CO)nc6ccccc56)c4)cc3CO)nc3ccccc23)cc1.
What is the InChIKey of [2-[2-[[[4-[5-[4-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-3-(hydroxymethyl)phenyl]-2-propan-2-ylanilino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol?
The InChIKey is SZRVLNZSVPSEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H60N8O3S2/c1-44(2)54-35-29-47(38-59(54)70-64-55-22-10-12-24-57(55)71-66(73-64)68-39-48-19-7-14-26-60(48)79-62-28-16-9-21-50(62)42-76)46-30-36-63(51(37-46)43-77)80-61-27-15-8-20-49(61)40-69-67-72-58-25-13-11-23-56(58)65(74-67)75(41-45-17-5-4-6-18-45)52-31-33-53(78-3)34-32-52/h4-38,44,76-77H,39-43H2,1-3H3,(H,69,72,74)(H2,68,70,71,73).
What are the key properties of [2-[2-[[[4-[5-[4-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-3-(hydroxymethyl)phenyl]-2-propan-2-ylanilino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol?
[2-[2-[[[4-[5-[4-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-3-(hydroxymethyl)phenyl]-2-propan-2-ylanilino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol has a molecular weight of 1089.40 g/mol, XLogP of 15.97, 21 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[[[4-[5-[4-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanyl-3-(hydroxymethyl)phenyl]-2-propan-2-ylanilino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol is sourced from PubChem (CID 146891160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).