Compound Summary for: CID 5281023

Molecular Formula: C22H30N6O4S   Molecular Weight: 474.5764   InChIKey: BNRNXUUZRGQAQC-UHFFFAOYSA-N
Compound Information
CID 5281023
Create Date: 2005-06-24
Deprecated compound

No substance information
Properties and Descriptors
Properties
Molecular Weight 474.5764 [g/mol]
Molecular FormulaC22H30N6O4S
XLogP3-AA2.1
H-Bond Donor1
H-Bond Acceptor9
Rotatable Bond Count7
Exact Mass474.204924
MonoIsotopic Mass474.204924
Topological Polar Surface Area122
Heavy Atom Count33
Formal Charge0
Complexity744
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Feature 3D Acceptor Count4
Feature 3D Cation Count2
Feature 3D Hydrophobe Count1
Feature 3D Ring Count4
Effective Rotor Count8.2
Conformer Sampling RMSD1
CID Conformer Count78
Descriptors
IUPAC Name5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propylpyrazolo[4,3-d]pyrimidin-7-ol
InChIInChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)
InChIKeyBNRNXUUZRGQAQC-UHFFFAOYSA-N
Canonical SMILESCCCC1=NN(C2=C1N=C(N=C2O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C
Isomeric SMILESCCCC1=NN(C2=C1N=C(N=C2O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C