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

C29H30N4O2S — CID 11591392

IUPAC[2-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate
SMILESCC(=O)OCc1ccccc1Sc1ccccc1CNc1nc(NC2CCCC2)c2ccccc2n1
InChIInChI=1S/C29H30N4O2S/c1-20(34)35-19-22-11-3-9-17-27(22)36-26-16-8-2-10-21(26)18-30-29-32-25-15-7-6-14-24(25)28(33-29)31-23-12-4-5-13-23/h2-3,6-11,14-17,23H,4-5,12-13,18-19H2,1H3,(H2,30,31,32,33)
InChIKeyXWBGPUGFHUHZEK-UHFFFAOYSA-N
MW498.65 g/mol
LogP6.81
Rot. Bonds9

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

[2-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate (PubChem CID 11591392) has the molecular formula C29H30N4O2S and a molecular weight of 498.65 g/mol. Its IUPAC name is [2-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate.

Molecular Properties

Compound Name[2-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate
PubChem CID11591392
Molecular FormulaC29H30N4O2S
Molecular Weight498.65 g/mol
Exact Mass498.21
IUPAC Name[2-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate
SMILESCC(=O)OCc1ccccc1Sc1ccccc1CNc1nc(NC2CCCC2)c2ccccc2n1
InChIInChI=1S/C29H30N4O2S/c1-20(34)35-19-22-11-3-9-17-27(22)36-26-16-8-2-10-21(26)18-30-29-32-25-15-7-6-14-24(25)28(33-29)31-23-12-4-5-13-23/h2-3,6-11,14-17,23H,4-5,12-13,18-19H2,1H3,(H2,30,31,32,33)
InChIKeyXWBGPUGFHUHZEK-UHFFFAOYSA-N
XLogP6.81
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.65
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate?
The IUPAC name of [2-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate (CID 11591392) is [2-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate.
What is the SMILES notation for [2-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate?
The canonical SMILES for [2-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate is CC(=O)OCc1ccccc1Sc1ccccc1CNc1nc(NC2CCCC2)c2ccccc2n1.
What is the InChIKey of [2-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate?
The InChIKey is XWBGPUGFHUHZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O2S/c1-20(34)35-19-22-11-3-9-17-27(22)36-26-16-8-2-10-21(26)18-30-29-32-25-15-7-6-14-24(25)28(33-29)31-23-12-4-5-13-23/h2-3,6-11,14-17,23H,4-5,12-13,18-19H2,1H3,(H2,30,31,32,33).
What are the key properties of [2-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate?
[2-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate has a molecular weight of 498.65 g/mol, XLogP of 6.81, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[[[4-(cyclopentylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methyl acetate is sourced from PubChem (CID 11591392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).