N-(3,4-dimethylphenyl)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-amine

C26H27FN6 — CID 138756791

IUPACN-(3,4-dimethylphenyl)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-amine
SMILESCc1ccc(Nc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1C
InChIInChI=1S/C26H27FN6/c1-17-3-8-21(15-18(17)2)31-26-29-14-11-23(32-26)25-24(19-4-6-20(27)7-5-19)30-16-33(25)22-9-12-28-13-10-22/h3-8,11,14-16,22,28H,9-10,12-13H2,1-2H3,(H,29,31,32)
InChIKeyOGDBBVMMKPWVLG-UHFFFAOYSA-N
MW442.54 g/mol
LogP5.43
Rot. Bonds5

About N-(3,4-dimethylphenyl)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-amine

N-(3,4-dimethylphenyl)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-amine (PubChem CID 138756791) has the molecular formula C26H27FN6 and a molecular weight of 442.54 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-amine
PubChem CID138756791
Molecular FormulaC26H27FN6
Molecular Weight442.54 g/mol
Exact Mass442.23
IUPAC NameN-(3,4-dimethylphenyl)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-amine
SMILESCc1ccc(Nc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1C
InChIInChI=1S/C26H27FN6/c1-17-3-8-21(15-18(17)2)31-26-29-14-11-23(32-26)25-24(19-4-6-20(27)7-5-19)30-16-33(25)22-9-12-28-13-10-22/h3-8,11,14-16,22,28H,9-10,12-13H2,1-2H3,(H,29,31,32)
InChIKeyOGDBBVMMKPWVLG-UHFFFAOYSA-N
XLogP5.43
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-amine?
The IUPAC name of N-(3,4-dimethylphenyl)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-amine (CID 138756791) is N-(3,4-dimethylphenyl)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-amine.
What is the SMILES notation for N-(3,4-dimethylphenyl)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-amine?
The canonical SMILES for N-(3,4-dimethylphenyl)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-amine is Cc1ccc(Nc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-amine?
The InChIKey is OGDBBVMMKPWVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6/c1-17-3-8-21(15-18(17)2)31-26-29-14-11-23(32-26)25-24(19-4-6-20(27)7-5-19)30-16-33(25)22-9-12-28-13-10-22/h3-8,11,14-16,22,28H,9-10,12-13H2,1-2H3,(H,29,31,32).
What are the key properties of N-(3,4-dimethylphenyl)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-amine?
N-(3,4-dimethylphenyl)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-amine has a molecular weight of 442.54 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 138756791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).