[2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate

C33H32N4O2S — CID 11699589

IUPAC[2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate
SMILESCC(=O)OCc1ccccc1Sc1ccccc1CNc1nc(Nc2ccccc2C(C)C)c2ccccc2n1
InChIInChI=1S/C33H32N4O2S/c1-22(2)26-14-6-8-16-28(26)35-32-27-15-7-9-17-29(27)36-33(37-32)34-20-24-12-4-10-18-30(24)40-31-19-11-5-13-25(31)21-39-23(3)38/h4-19,22H,20-21H2,1-3H3,(H2,34,35,36,37)
InChIKeyMIKMBGGXDYTZEM-UHFFFAOYSA-N
MW548.71 g/mol
LogP8.32
Rot. Bonds10

About [2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate

[2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate (PubChem CID 11699589) has the molecular formula C33H32N4O2S and a molecular weight of 548.71 g/mol. Its IUPAC name is [2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate.

Molecular Properties

Compound Name[2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate
PubChem CID11699589
Molecular FormulaC33H32N4O2S
Molecular Weight548.71 g/mol
Exact Mass548.22
IUPAC Name[2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate
SMILESCC(=O)OCc1ccccc1Sc1ccccc1CNc1nc(Nc2ccccc2C(C)C)c2ccccc2n1
InChIInChI=1S/C33H32N4O2S/c1-22(2)26-14-6-8-16-28(26)35-32-27-15-7-9-17-29(27)36-33(37-32)34-20-24-12-4-10-18-30(24)40-31-19-11-5-13-25(31)21-39-23(3)38/h4-19,22H,20-21H2,1-3H3,(H2,34,35,36,37)
InChIKeyMIKMBGGXDYTZEM-UHFFFAOYSA-N
XLogP8.32
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.71
LogP ≤ 58.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate with MolForge

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Related Compounds

5-(4-Morpholin-2-ylphenyl)sulfanylquinazoline-2,4-diamine
CID 462588
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
[2-[2-[[[4-(2,3-dihydro-1H-inden-1-ylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl hypofluorite
CID 143506497
[2-[2-[[[4-(Cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
CID 4993116
2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]-4-N-(2-propan-2-ylphenyl)quinazoline-2,4-diamine
CID 11497288
[2-[2-[[[4-(N-benzyl-4-methoxyanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate
CID 11541860
Methyl 2-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate
CID 11583903
[2-[2-[[[4-(Cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate
CID 11591392
4-N-cyclopentyl-2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]quinazoline-2,4-diamine
CID 11634196
[2-[2-[[[4-(2-Propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
CID 11641944
4-N-benzyl-2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]-4-N-(4-methoxyphenyl)quinazoline-2,4-diamine
CID 11664367

Frequently Asked Questions

What is the IUPAC name of [2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate?
The IUPAC name of [2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate (CID 11699589) is [2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate.
What is the SMILES notation for [2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate?
The canonical SMILES for [2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate is CC(=O)OCc1ccccc1Sc1ccccc1CNc1nc(Nc2ccccc2C(C)C)c2ccccc2n1.
What is the InChIKey of [2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate?
The InChIKey is MIKMBGGXDYTZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O2S/c1-22(2)26-14-6-8-16-28(26)35-32-27-15-7-9-17-29(27)36-33(37-32)34-20-24-12-4-10-18-30(24)40-31-19-11-5-13-25(31)21-39-23(3)38/h4-19,22H,20-21H2,1-3H3,(H2,34,35,36,37).
What are the key properties of [2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate?
[2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate has a molecular weight of 548.71 g/mol, XLogP of 8.32, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate is sourced from PubChem (CID 11699589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).