1-[4-(4-chlorophenyl)-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 phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.

Phenylpiperidines

Organic compounds

Organoheterocyclic compounds

Piperidines

Phenylpiperidines

Calculated Property

kind Value Source
logP 2.93 ALOGPS
logS -3.8 ALOGPS
Water Solubility 5.18e-02 g/l ALOGPS
logP 3.01 ChemAxon
IUPAC Name [4-(4-chlorophenyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl]methanamine ChemAxon
Traditional IUPAC Name [4-(4-chlorophenyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl]methanamine ChemAxon
Molecular Weight 341.838 ChemAxon
Monoisotopic Weight 341.140723372 ChemAxon
SMILES NCC1(CCN(CC1)C1=C2C=CNC2=NC=N1)C1=CC=C(Cl)C=C1 ChemAxon
Molecular Formula C18H20ClN5 ChemAxon
InChI InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)18(11-20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23) ChemAxon
InChIKey InChIKey=QOZMRRGNAZNWDN-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 70.83 ChemAxon
Refractivity 98 ChemAxon
Polarizability 37.12 ChemAxon
Rotatable Bond Count 3 ChemAxon
H Bond Acceptor Count 4 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 13.57 ChemAxon
pKa (strongest basic) 9.45 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