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

C69H66N8O3S2 — CID 143177718

IUPAC6-[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
SMILESCOCc1ccccc1Sc1ccccc1CNc1nc(Nc2ccccc2C(C)C)c2cc(-c3ccc(COC)c(Sc4ccccc4CNC4N=C(N(Cc5ccccc5)c5ccc(OC)cc5)c5ccccc5N4)c3)ccc2n1
InChIInChI=1S/C69H66N8O3S2/c1-46(2)56-24-12-14-26-59(56)72-66-58-39-48(33-38-61(58)74-68(75-66)70-41-50-21-9-16-28-62(50)81-64-30-18-11-23-52(64)44-78-3)49-31-32-53(45-79-4)65(40-49)82-63-29-17-10-22-51(63)42-71-69-73-60-27-15-13-25-57(60)67(76-69)77(43-47-19-7-6-8-20-47)54-34-36-55(80-5)37-35-54/h6-40,46,69,71,73H,41-45H2,1-5H3,(H2,70,72,74,75)
InChIKeyXNYDRJBIDGCIQD-UHFFFAOYSA-N
MW1119.47 g/mol
LogP16.33
Rot. Bonds22

About 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

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 (PubChem CID 143177718) has the molecular formula C69H66N8O3S2 and a molecular weight of 1119.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID143177718
Molecular FormulaC69H66N8O3S2
Molecular Weight1119.47 g/mol
Exact Mass1118.47
IUPAC Name6-[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
SMILESCOCc1ccccc1Sc1ccccc1CNc1nc(Nc2ccccc2C(C)C)c2cc(-c3ccc(COC)c(Sc4ccccc4CNC4N=C(N(Cc5ccccc5)c5ccc(OC)cc5)c5ccccc5N4)c3)ccc2n1
InChIInChI=1S/C69H66N8O3S2/c1-46(2)56-24-12-14-26-59(56)72-66-58-39-48(33-38-61(58)74-68(75-66)70-41-50-21-9-16-28-62(50)81-64-30-18-11-23-52(64)44-78-3)49-31-32-53(45-79-4)65(40-49)82-63-29-17-10-22-51(63)42-71-69-73-60-27-15-13-25-57(60)67(76-69)77(43-47-19-7-6-8-20-47)54-34-36-55(80-5)37-35-54/h6-40,46,69,71,73H,41-45H2,1-5H3,(H2,70,72,74,75)
InChIKeyXNYDRJBIDGCIQD-UHFFFAOYSA-N
XLogP16.33
TPSA117.19 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001119.47
LogP ≤ 516.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCc1ccccc1Sc1ccccc1CNc1nc(Nc2ccccc2C(C)C)c2cc(-c3ccc(COC)c(Sc4ccccc4CNC4N=C(N(Cc5ccccc5)c5ccc(OC)cc5)c5ccccc5N4)c3)ccc2n1.
What is the InChIKey of 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?
The InChIKey is XNYDRJBIDGCIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H66N8O3S2/c1-46(2)56-24-12-14-26-59(56)72-66-58-39-48(33-38-61(58)74-68(75-66)70-41-50-21-9-16-28-62(50)81-64-30-18-11-23-52(64)44-78-3)49-31-32-53(45-79-4)65(40-49)82-63-29-17-10-22-51(63)42-71-69-73-60-27-15-13-25-57(60)67(76-69)77(43-47-19-7-6-8-20-47)54-34-36-55(80-5)37-35-54/h6-40,46,69,71,73H,41-45H2,1-5H3,(H2,70,72,74,75).
What are the key properties of 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?
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 has a molecular weight of 1119.47 g/mol, XLogP of 16.33, 22 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143177718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).