[2-amino-6-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone

C28H28N6O3S — CID 59483528

IUPAC[2-amino-6-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
SMILESCN1CCN(S(=O)(=O)c2ccccc2-c2ccc3nc(N)nc(C(=O)N4Cc5ccccc5C4)c3c2)CC1
InChIInChI=1S/C28H28N6O3S/c1-32-12-14-34(15-13-32)38(36,37)25-9-5-4-8-22(25)19-10-11-24-23(16-19)26(31-28(29)30-24)27(35)33-17-20-6-2-3-7-21(20)18-33/h2-11,16H,12-15,17-18H2,1H3,(H2,29,30,31)
InChIKeyXSLSHMZZJCYUEM-UHFFFAOYSA-N
MW528.64 g/mol
LogP2.97
Rot. Bonds4

About [2-amino-6-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone

[2-amino-6-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone (PubChem CID 59483528) has the molecular formula C28H28N6O3S and a molecular weight of 528.64 g/mol. Its IUPAC name is [2-amino-6-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone.

Molecular Properties

Compound Name[2-amino-6-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
PubChem CID59483528
Molecular FormulaC28H28N6O3S
Molecular Weight528.64 g/mol
Exact Mass528.19
IUPAC Name[2-amino-6-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
SMILESCN1CCN(S(=O)(=O)c2ccccc2-c2ccc3nc(N)nc(C(=O)N4Cc5ccccc5C4)c3c2)CC1
InChIInChI=1S/C28H28N6O3S/c1-32-12-14-34(15-13-32)38(36,37)25-9-5-4-8-22(25)19-10-11-24-23(16-19)26(31-28(29)30-24)27(35)33-17-20-6-2-3-7-21(20)18-33/h2-11,16H,12-15,17-18H2,1H3,(H2,29,30,31)
InChIKeyXSLSHMZZJCYUEM-UHFFFAOYSA-N
XLogP2.97
TPSA112.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.64
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-amino-6-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-amino-6-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone?
The IUPAC name of [2-amino-6-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone (CID 59483528) is [2-amino-6-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone.
What is the SMILES notation for [2-amino-6-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone?
The canonical SMILES for [2-amino-6-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone is CN1CCN(S(=O)(=O)c2ccccc2-c2ccc3nc(N)nc(C(=O)N4Cc5ccccc5C4)c3c2)CC1.
What is the InChIKey of [2-amino-6-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone?
The InChIKey is XSLSHMZZJCYUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O3S/c1-32-12-14-34(15-13-32)38(36,37)25-9-5-4-8-22(25)19-10-11-24-23(16-19)26(31-28(29)30-24)27(35)33-17-20-6-2-3-7-21(20)18-33/h2-11,16H,12-15,17-18H2,1H3,(H2,29,30,31).
What are the key properties of [2-amino-6-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone?
[2-amino-6-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone has a molecular weight of 528.64 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-6-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone is sourced from PubChem (CID 59483528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).