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

C32H30N4O2S — CID 11692296

IUPACmethyl 2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate
SMILESCOC(=O)c1ccccc1Sc1ccccc1CNc1nc(Nc2ccccc2C(C)C)c2ccccc2n1
InChIInChI=1S/C32H30N4O2S/c1-21(2)23-13-5-8-16-26(23)34-30-24-14-6-9-17-27(24)35-32(36-30)33-20-22-12-4-10-18-28(22)39-29-19-11-7-15-25(29)31(37)38-3/h4-19,21H,20H2,1-3H3,(H2,33,34,35,36)
InChIKeyRRVPTLCDSPDMKG-UHFFFAOYSA-N
MW534.69 g/mol
LogP8.05
Rot. Bonds9

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

methyl 2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate (PubChem CID 11692296) has the molecular formula C32H30N4O2S and a molecular weight of 534.69 g/mol. Its IUPAC name is methyl 2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate
PubChem CID11692296
Molecular FormulaC32H30N4O2S
Molecular Weight534.69 g/mol
Exact Mass534.21
IUPAC Namemethyl 2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate
SMILESCOC(=O)c1ccccc1Sc1ccccc1CNc1nc(Nc2ccccc2C(C)C)c2ccccc2n1
InChIInChI=1S/C32H30N4O2S/c1-21(2)23-13-5-8-16-26(23)34-30-24-14-6-9-17-27(24)35-32(36-30)33-20-22-12-4-10-18-28(22)39-29-19-11-7-15-25(29)31(37)38-3/h4-19,21H,20H2,1-3H3,(H2,33,34,35,36)
InChIKeyRRVPTLCDSPDMKG-UHFFFAOYSA-N
XLogP8.05
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.69
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate 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
[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
(3S)-3-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-3-phenylpropan-1-ol
CID 58966837
[2-[2-[[[4-[[4-(hydroxymethyl)thian-4-yl]amino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
CID 58966884
[2-[2-[[[4-[[4-(hydroxymethyl)oxan-4-yl]amino]quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
CID 58966821
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-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865514
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
methyl 2-[(2-propan-2-ylphenyl)carbamoylamino]benzoate
CID 22301794
4-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]piperidine-1-sulfonamide
CID 58966869
[1-[[2-[[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]methylamino]quinazolin-4-yl]amino]-2,3-dihydro-1H-benzo[f]chromen-2-yl]methanol
CID 58966878

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate?
The IUPAC name of methyl 2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate (CID 11692296) is methyl 2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate.
What is the SMILES notation for methyl 2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate?
The canonical SMILES for methyl 2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate is COC(=O)c1ccccc1Sc1ccccc1CNc1nc(Nc2ccccc2C(C)C)c2ccccc2n1.
What is the InChIKey of methyl 2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate?
The InChIKey is RRVPTLCDSPDMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O2S/c1-21(2)23-13-5-8-16-26(23)34-30-24-14-6-9-17-27(24)35-32(36-30)33-20-22-12-4-10-18-28(22)39-29-19-11-7-15-25(29)31(37)38-3/h4-19,21H,20H2,1-3H3,(H2,33,34,35,36).
What are the key properties of methyl 2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate?
methyl 2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate has a molecular weight of 534.69 g/mol, XLogP of 8.05, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoate is sourced from PubChem (CID 11692296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).