1-{7-cyclohexyl-6-[4-(4-methylpiperazin-1-yl)benzyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl}methanamine

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.

Phenylpiperazines

Organic compounds

Organoheterocyclic compounds

Diazinanes

Piperazines

Calculated Property

kind Value Source
logP 4.04 ALOGPS
logS -4 ALOGPS
Water Solubility 4.42e-02 g/l ALOGPS
logP 3.89 ChemAxon
IUPAC Name (7-cyclohexyl-6-{[4-(4-methylpiperazin-1-yl)phenyl]methyl}-7H-pyrrolo[2,3-d]pyrimidin-2-yl)methanamine ChemAxon
Traditional IUPAC Name (7-cyclohexyl-6-{[4-(4-methylpiperazin-1-yl)phenyl]methyl}pyrrolo[2,3-d]pyrimidin-2-yl)methanamine ChemAxon
Molecular Weight 418.5777 ChemAxon
Monoisotopic Weight 418.284495118 ChemAxon
SMILES CN1CCN(CC1)C1=CC=C(CC2=CC3=CN=C(CN)N=C3N2C2CCCCC2)C=C1 ChemAxon
Molecular Formula C25H34N6 ChemAxon
InChI InChI=1S/C25H34N6/c1-29-11-13-30(14-12-29)21-9-7-19(8-10-21)15-23-16-20-18-27-24(17-26)28-25(20)31(23)22-5-3-2-4-6-22/h7-10,16,18,22H,2-6,11-15,17,26H2,1H3 ChemAxon
InChIKey InChIKey=GCJSOJRPNOWSEH-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 63.21 ChemAxon
Refractivity 127.9 ChemAxon
Polarizability 49.29 ChemAxon
Rotatable Bond Count 5 ChemAxon
H Bond Acceptor Count 5 ChemAxon
H Bond Donor Count 1 ChemAxon
pKa (strongest basic) 8.15 ChemAxon
Physiological Charge 2 ChemAxon
Number of Rings 5 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Cathepsin K : in Human