1-[4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as 4-benzylpiperidines. These are organic compounds containing a benzyl group attached to the 4-position of a piperidine.

4-benzylpiperidines

Organic compounds

Organoheterocyclic compounds

Piperidines

Benzylpiperidines

Calculated Property

kind Value Source
logP 2.8 ALOGPS
logS -4.1 ALOGPS
Water Solubility 2.63e-02 g/l ALOGPS
logP 3.45 ChemAxon
IUPAC Name {4-[(4-chlorophenyl)methyl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl}methanamine ChemAxon
Traditional IUPAC Name {4-[(4-chlorophenyl)methyl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl}methanamine ChemAxon
Molecular Weight 355.864 ChemAxon
Monoisotopic Weight 355.156373436 ChemAxon
SMILES NCC1(CC2=CC=C(Cl)C=C2)CCN(CC1)C1=C2C=CNC2=NC=N1 ChemAxon
Molecular Formula C19H22ClN5 ChemAxon
InChI InChI=1S/C19H22ClN5/c20-15-3-1-14(2-4-15)11-19(12-21)6-9-25(10-7-19)18-16-5-8-22-17(16)23-13-24-18/h1-5,8,13H,6-7,9-12,21H2,(H,22,23,24) ChemAxon
InChIKey InChIKey=KCWPSUKJCKZEAO-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 70.83 ChemAxon
Refractivity 102.6 ChemAxon
Polarizability 38.49 ChemAxon
Rotatable Bond Count 4 ChemAxon
H Bond Acceptor Count 4 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 13.58 ChemAxon
pKa (strongest basic) 9.72 ChemAxon
Physiological Charge 2 ChemAxon
Number of Rings 4 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • cAMP-dependent protein kinase catalytic subunit alpha : in Human
  • cAMP-dependent protein kinase inhibitor alpha : in Human