4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidin-2-amine

C24H26FN7 — CID 12988321

IUPAC4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidin-2-amine
SMILESFc1ccc(-c2ncn(C3CCCCC3)c2-c2ccnc(NCCc3cnc[nH]3)n2)cc1
InChIInChI=1S/C24H26FN7/c25-18-8-6-17(7-9-18)22-23(32(16-30-22)20-4-2-1-3-5-20)21-11-13-28-24(31-21)27-12-10-19-14-26-15-29-19/h6-9,11,13-16,20H,1-5,10,12H2,(H,26,29)(H,27,28,31)
InChIKeyOTIOCPLDGYLNTL-UHFFFAOYSA-N
MW431.52 g/mol
LogP5.03
Rot. Bonds7

About 4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidin-2-amine

4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidin-2-amine (PubChem CID 12988321) has the molecular formula C24H26FN7 and a molecular weight of 431.52 g/mol. Its IUPAC name is 4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidin-2-amine
PubChem CID12988321
Molecular FormulaC24H26FN7
Molecular Weight431.52 g/mol
Exact Mass431.22
IUPAC Name4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidin-2-amine
SMILESFc1ccc(-c2ncn(C3CCCCC3)c2-c2ccnc(NCCc3cnc[nH]3)n2)cc1
InChIInChI=1S/C24H26FN7/c25-18-8-6-17(7-9-18)22-23(32(16-30-22)20-4-2-1-3-5-20)21-11-13-28-24(31-21)27-12-10-19-14-26-15-29-19/h6-9,11,13-16,20H,1-5,10,12H2,(H,26,29)(H,27,28,31)
InChIKeyOTIOCPLDGYLNTL-UHFFFAOYSA-N
XLogP5.03
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.52
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidin-2-amine?
The IUPAC name of 4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidin-2-amine (CID 12988321) is 4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidin-2-amine?
The canonical SMILES for 4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidin-2-amine is Fc1ccc(-c2ncn(C3CCCCC3)c2-c2ccnc(NCCc3cnc[nH]3)n2)cc1.
What is the InChIKey of 4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidin-2-amine?
The InChIKey is OTIOCPLDGYLNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN7/c25-18-8-6-17(7-9-18)22-23(32(16-30-22)20-4-2-1-3-5-20)21-11-13-28-24(31-21)27-12-10-19-14-26-15-29-19/h6-9,11,13-16,20H,1-5,10,12H2,(H,26,29)(H,27,28,31).
What are the key properties of 4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidin-2-amine?
4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidin-2-amine has a molecular weight of 431.52 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidin-2-amine is sourced from PubChem (CID 12988321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).