N-[[5-[[(4-aminoquinazolin-2-yl)amino]methyl]-1-benzylpiperidin-2-yl]methyl]benzenesulfonamide

C28H32N6O2S — CID 70183084

IUPACN-[[5-[[(4-aminoquinazolin-2-yl)amino]methyl]-1-benzylpiperidin-2-yl]methyl]benzenesulfonamide
SMILESNc1nc(NCC2CCC(CNS(=O)(=O)c3ccccc3)N(Cc3ccccc3)C2)nc2ccccc12
InChIInChI=1S/C28H32N6O2S/c29-27-25-13-7-8-14-26(25)32-28(33-27)30-17-22-15-16-23(34(20-22)19-21-9-3-1-4-10-21)18-31-37(35,36)24-11-5-2-6-12-24/h1-14,22-23,31H,15-20H2,(H3,29,30,32,33)
InChIKeyAMJQMZVYFMCJKJ-UHFFFAOYSA-N
MW516.67 g/mol
LogP3.88
Rot. Bonds9

About N-[[5-[[(4-aminoquinazolin-2-yl)amino]methyl]-1-benzylpiperidin-2-yl]methyl]benzenesulfonamide

N-[[5-[[(4-aminoquinazolin-2-yl)amino]methyl]-1-benzylpiperidin-2-yl]methyl]benzenesulfonamide (PubChem CID 70183084) has the molecular formula C28H32N6O2S and a molecular weight of 516.67 g/mol. Its IUPAC name is N-[[5-[[(4-aminoquinazolin-2-yl)amino]methyl]-1-benzylpiperidin-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[5-[[(4-aminoquinazolin-2-yl)amino]methyl]-1-benzylpiperidin-2-yl]methyl]benzenesulfonamide
PubChem CID70183084
Molecular FormulaC28H32N6O2S
Molecular Weight516.67 g/mol
Exact Mass516.23
IUPAC NameN-[[5-[[(4-aminoquinazolin-2-yl)amino]methyl]-1-benzylpiperidin-2-yl]methyl]benzenesulfonamide
SMILESNc1nc(NCC2CCC(CNS(=O)(=O)c3ccccc3)N(Cc3ccccc3)C2)nc2ccccc12
InChIInChI=1S/C28H32N6O2S/c29-27-25-13-7-8-14-26(25)32-28(33-27)30-17-22-15-16-23(34(20-22)19-21-9-3-1-4-10-21)18-31-37(35,36)24-11-5-2-6-12-24/h1-14,22-23,31H,15-20H2,(H3,29,30,32,33)
InChIKeyAMJQMZVYFMCJKJ-UHFFFAOYSA-N
XLogP3.88
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.67
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[[(4-aminoquinazolin-2-yl)amino]methyl]-1-benzylpiperidin-2-yl]methyl]benzenesulfonamide?
The IUPAC name of N-[[5-[[(4-aminoquinazolin-2-yl)amino]methyl]-1-benzylpiperidin-2-yl]methyl]benzenesulfonamide (CID 70183084) is N-[[5-[[(4-aminoquinazolin-2-yl)amino]methyl]-1-benzylpiperidin-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[[5-[[(4-aminoquinazolin-2-yl)amino]methyl]-1-benzylpiperidin-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-[[5-[[(4-aminoquinazolin-2-yl)amino]methyl]-1-benzylpiperidin-2-yl]methyl]benzenesulfonamide is Nc1nc(NCC2CCC(CNS(=O)(=O)c3ccccc3)N(Cc3ccccc3)C2)nc2ccccc12.
What is the InChIKey of N-[[5-[[(4-aminoquinazolin-2-yl)amino]methyl]-1-benzylpiperidin-2-yl]methyl]benzenesulfonamide?
The InChIKey is AMJQMZVYFMCJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O2S/c29-27-25-13-7-8-14-26(25)32-28(33-27)30-17-22-15-16-23(34(20-22)19-21-9-3-1-4-10-21)18-31-37(35,36)24-11-5-2-6-12-24/h1-14,22-23,31H,15-20H2,(H3,29,30,32,33).
What are the key properties of N-[[5-[[(4-aminoquinazolin-2-yl)amino]methyl]-1-benzylpiperidin-2-yl]methyl]benzenesulfonamide?
N-[[5-[[(4-aminoquinazolin-2-yl)amino]methyl]-1-benzylpiperidin-2-yl]methyl]benzenesulfonamide has a molecular weight of 516.67 g/mol, XLogP of 3.88, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[[(4-aminoquinazolin-2-yl)amino]methyl]-1-benzylpiperidin-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 70183084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).