3-(4-fluorophenyl)-4-[2-[(4-morpholin-4-ylcyclohexyl)amino]pyrimidin-4-yl]-1-(oxan-4-yl)imidazol-2-one;hydrochloride

C28H36ClFN6O3 — CID 11534169

IUPAC3-(4-fluorophenyl)-4-[2-[(4-morpholin-4-ylcyclohexyl)amino]pyrimidin-4-yl]-1-(oxan-4-yl)imidazol-2-one;hydrochloride
SMILESCl.O=c1n(C2CCOCC2)cc(-c2ccnc(NC3CCC(N4CCOCC4)CC3)n2)n1-c1ccc(F)cc1
InChIInChI=1S/C28H35FN6O3.ClH/c29-20-1-5-24(6-2-20)35-26(19-34(28(35)36)23-10-15-37-16-11-23)25-9-12-30-27(32-25)31-21-3-7-22(8-4-21)33-13-17-38-18-14-33;/h1-2,5-6,9,12,19,21-23H,3-4,7-8,10-11,13-18H2,(H,30,31,32);1H
InChIKeyKQZJYIGPNJCQID-UHFFFAOYSA-N
MW559.09 g/mol
LogP4.06
Rot. Bonds6

About 3-(4-fluorophenyl)-4-[2-[(4-morpholin-4-ylcyclohexyl)amino]pyrimidin-4-yl]-1-(oxan-4-yl)imidazol-2-one;hydrochloride

3-(4-fluorophenyl)-4-[2-[(4-morpholin-4-ylcyclohexyl)amino]pyrimidin-4-yl]-1-(oxan-4-yl)imidazol-2-one;hydrochloride (PubChem CID 11534169) has the molecular formula C28H36ClFN6O3 and a molecular weight of 559.09 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-[2-[(4-morpholin-4-ylcyclohexyl)amino]pyrimidin-4-yl]-1-(oxan-4-yl)imidazol-2-one;hydrochloride.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4-[2-[(4-morpholin-4-ylcyclohexyl)amino]pyrimidin-4-yl]-1-(oxan-4-yl)imidazol-2-one;hydrochloride
PubChem CID11534169
Molecular FormulaC28H36ClFN6O3
Molecular Weight559.09 g/mol
Exact Mass558.25
IUPAC Name3-(4-fluorophenyl)-4-[2-[(4-morpholin-4-ylcyclohexyl)amino]pyrimidin-4-yl]-1-(oxan-4-yl)imidazol-2-one;hydrochloride
SMILESCl.O=c1n(C2CCOCC2)cc(-c2ccnc(NC3CCC(N4CCOCC4)CC3)n2)n1-c1ccc(F)cc1
InChIInChI=1S/C28H35FN6O3.ClH/c29-20-1-5-24(6-2-20)35-26(19-34(28(35)36)23-10-15-37-16-11-23)25-9-12-30-27(32-25)31-21-3-7-22(8-4-21)33-13-17-38-18-14-33;/h1-2,5-6,9,12,19,21-23H,3-4,7-8,10-11,13-18H2,(H,30,31,32);1H
InChIKeyKQZJYIGPNJCQID-UHFFFAOYSA-N
XLogP4.06
TPSA86.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.09
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-(4-fluorophenyl)-4-[2-[(4-morpholin-4-ylcyclohexyl)amino]pyrimidin-4-yl]-1-(oxan-4-yl)imidazol-2-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-4-[2-[(4-morpholin-4-ylcyclohexyl)amino]pyrimidin-4-yl]-1-(oxan-4-yl)imidazol-2-one;hydrochloride?
The IUPAC name of 3-(4-fluorophenyl)-4-[2-[(4-morpholin-4-ylcyclohexyl)amino]pyrimidin-4-yl]-1-(oxan-4-yl)imidazol-2-one;hydrochloride (CID 11534169) is 3-(4-fluorophenyl)-4-[2-[(4-morpholin-4-ylcyclohexyl)amino]pyrimidin-4-yl]-1-(oxan-4-yl)imidazol-2-one;hydrochloride.
What is the SMILES notation for 3-(4-fluorophenyl)-4-[2-[(4-morpholin-4-ylcyclohexyl)amino]pyrimidin-4-yl]-1-(oxan-4-yl)imidazol-2-one;hydrochloride?
The canonical SMILES for 3-(4-fluorophenyl)-4-[2-[(4-morpholin-4-ylcyclohexyl)amino]pyrimidin-4-yl]-1-(oxan-4-yl)imidazol-2-one;hydrochloride is Cl.O=c1n(C2CCOCC2)cc(-c2ccnc(NC3CCC(N4CCOCC4)CC3)n2)n1-c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-4-[2-[(4-morpholin-4-ylcyclohexyl)amino]pyrimidin-4-yl]-1-(oxan-4-yl)imidazol-2-one;hydrochloride?
The InChIKey is KQZJYIGPNJCQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN6O3.ClH/c29-20-1-5-24(6-2-20)35-26(19-34(28(35)36)23-10-15-37-16-11-23)25-9-12-30-27(32-25)31-21-3-7-22(8-4-21)33-13-17-38-18-14-33;/h1-2,5-6,9,12,19,21-23H,3-4,7-8,10-11,13-18H2,(H,30,31,32);1H.
What are the key properties of 3-(4-fluorophenyl)-4-[2-[(4-morpholin-4-ylcyclohexyl)amino]pyrimidin-4-yl]-1-(oxan-4-yl)imidazol-2-one;hydrochloride?
3-(4-fluorophenyl)-4-[2-[(4-morpholin-4-ylcyclohexyl)amino]pyrimidin-4-yl]-1-(oxan-4-yl)imidazol-2-one;hydrochloride has a molecular weight of 559.09 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-4-[2-[(4-morpholin-4-ylcyclohexyl)amino]pyrimidin-4-yl]-1-(oxan-4-yl)imidazol-2-one;hydrochloride is sourced from PubChem (CID 11534169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).