1-ethynyl-4-[4-(4-fluorophenyl)-5-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]cyclohexan-1-ol

C22H22FN5O — CID 152782025

IUPAC1-ethynyl-4-[4-(4-fluorophenyl)-5-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]cyclohexan-1-ol
SMILESC#CC1(O)CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccnc(NC)n2)CC1
InChIInChI=1S/C22H22FN5O/c1-3-22(29)11-8-17(9-12-22)28-14-26-19(15-4-6-16(23)7-5-15)20(28)18-10-13-25-21(24-2)27-18/h1,4-7,10,13-14,17,29H,8-9,11-12H2,2H3,(H,24,25,27)
InChIKeySUPWTLFRKIOHTJ-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.67
Rot. Bonds4

About 1-ethynyl-4-[4-(4-fluorophenyl)-5-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]cyclohexan-1-ol

1-ethynyl-4-[4-(4-fluorophenyl)-5-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]cyclohexan-1-ol (PubChem CID 152782025) has the molecular formula C22H22FN5O and a molecular weight of 391.45 g/mol. Its IUPAC name is 1-ethynyl-4-[4-(4-fluorophenyl)-5-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-ethynyl-4-[4-(4-fluorophenyl)-5-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]cyclohexan-1-ol
PubChem CID152782025
Molecular FormulaC22H22FN5O
Molecular Weight391.45 g/mol
Exact Mass391.18
IUPAC Name1-ethynyl-4-[4-(4-fluorophenyl)-5-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]cyclohexan-1-ol
SMILESC#CC1(O)CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccnc(NC)n2)CC1
InChIInChI=1S/C22H22FN5O/c1-3-22(29)11-8-17(9-12-22)28-14-26-19(15-4-6-16(23)7-5-15)20(28)18-10-13-25-21(24-2)27-18/h1,4-7,10,13-14,17,29H,8-9,11-12H2,2H3,(H,24,25,27)
InChIKeySUPWTLFRKIOHTJ-UHFFFAOYSA-N
XLogP3.67
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-4-[4-(4-fluorophenyl)-5-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]cyclohexan-1-ol?
The IUPAC name of 1-ethynyl-4-[4-(4-fluorophenyl)-5-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]cyclohexan-1-ol (CID 152782025) is 1-ethynyl-4-[4-(4-fluorophenyl)-5-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]cyclohexan-1-ol.
What is the SMILES notation for 1-ethynyl-4-[4-(4-fluorophenyl)-5-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]cyclohexan-1-ol?
The canonical SMILES for 1-ethynyl-4-[4-(4-fluorophenyl)-5-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]cyclohexan-1-ol is C#CC1(O)CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccnc(NC)n2)CC1.
What is the InChIKey of 1-ethynyl-4-[4-(4-fluorophenyl)-5-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]cyclohexan-1-ol?
The InChIKey is SUPWTLFRKIOHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O/c1-3-22(29)11-8-17(9-12-22)28-14-26-19(15-4-6-16(23)7-5-15)20(28)18-10-13-25-21(24-2)27-18/h1,4-7,10,13-14,17,29H,8-9,11-12H2,2H3,(H,24,25,27).
What are the key properties of 1-ethynyl-4-[4-(4-fluorophenyl)-5-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]cyclohexan-1-ol?
1-ethynyl-4-[4-(4-fluorophenyl)-5-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]cyclohexan-1-ol has a molecular weight of 391.45 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-4-[4-(4-fluorophenyl)-5-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 152782025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).