N-[[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-methylquinoline-8-sulfonamide

C32H26FN5O2S — CID 68944224

IUPACN-[[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-methylquinoline-8-sulfonamide
SMILESCN(Cc1cc(-c2ccc3ncnc(NCc4ccccc4)c3c2)ccc1F)S(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C32H26FN5O2S/c1-38(41(39,40)30-11-5-9-23-10-6-16-34-31(23)30)20-26-17-24(12-14-28(26)33)25-13-15-29-27(18-25)32(37-21-36-29)35-19-22-7-3-2-4-8-22/h2-18,21H,19-20H2,1H3,(H,35,36,37)
InChIKeyRTDJDNAOHQHWMX-UHFFFAOYSA-N
MW563.66 g/mol
LogP6.42
Rot. Bonds8

About N-[[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-methylquinoline-8-sulfonamide

N-[[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-methylquinoline-8-sulfonamide (PubChem CID 68944224) has the molecular formula C32H26FN5O2S and a molecular weight of 563.66 g/mol. Its IUPAC name is N-[[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-methylquinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-methylquinoline-8-sulfonamide
PubChem CID68944224
Molecular FormulaC32H26FN5O2S
Molecular Weight563.66 g/mol
Exact Mass563.18
IUPAC NameN-[[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-methylquinoline-8-sulfonamide
SMILESCN(Cc1cc(-c2ccc3ncnc(NCc4ccccc4)c3c2)ccc1F)S(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C32H26FN5O2S/c1-38(41(39,40)30-11-5-9-23-10-6-16-34-31(23)30)20-26-17-24(12-14-28(26)33)25-13-15-29-27(18-25)32(37-21-36-29)35-19-22-7-3-2-4-8-22/h2-18,21H,19-20H2,1H3,(H,35,36,37)
InChIKeyRTDJDNAOHQHWMX-UHFFFAOYSA-N
XLogP6.42
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.66
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-methylquinoline-8-sulfonamide 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 N-[[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-methylquinoline-8-sulfonamide?
The IUPAC name of N-[[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-methylquinoline-8-sulfonamide (CID 68944224) is N-[[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-methylquinoline-8-sulfonamide.
What is the SMILES notation for N-[[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-methylquinoline-8-sulfonamide?
The canonical SMILES for N-[[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-methylquinoline-8-sulfonamide is CN(Cc1cc(-c2ccc3ncnc(NCc4ccccc4)c3c2)ccc1F)S(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of N-[[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-methylquinoline-8-sulfonamide?
The InChIKey is RTDJDNAOHQHWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26FN5O2S/c1-38(41(39,40)30-11-5-9-23-10-6-16-34-31(23)30)20-26-17-24(12-14-28(26)33)25-13-15-29-27(18-25)32(37-21-36-29)35-19-22-7-3-2-4-8-22/h2-18,21H,19-20H2,1H3,(H,35,36,37).
What are the key properties of N-[[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-methylquinoline-8-sulfonamide?
N-[[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-methylquinoline-8-sulfonamide has a molecular weight of 563.66 g/mol, XLogP of 6.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-(benzylamino)quinazolin-6-yl]-2-fluorophenyl]methyl]-N-methylquinoline-8-sulfonamide is sourced from PubChem (CID 68944224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).