4-[5-(azepan-1-ylmethyl)-3-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-cyclohexylpyrimidin-2-amine

C26H32FN5O — CID 10478896

IUPAC4-[5-(azepan-1-ylmethyl)-3-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-cyclohexylpyrimidin-2-amine
SMILESFc1ccc(-c2noc(CN3CCCCCC3)c2-c2ccnc(NC3CCCCC3)n2)cc1
InChIInChI=1S/C26H32FN5O/c27-20-12-10-19(11-13-20)25-24(23(33-31-25)18-32-16-6-1-2-7-17-32)22-14-15-28-26(30-22)29-21-8-4-3-5-9-21/h10-15,21H,1-9,16-18H2,(H,28,29,30)
InChIKeyCBVIMNDEERDZHS-UHFFFAOYSA-N
MW449.57 g/mol
LogP6.06
Rot. Bonds6

About 4-[5-(azepan-1-ylmethyl)-3-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-cyclohexylpyrimidin-2-amine

4-[5-(azepan-1-ylmethyl)-3-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-cyclohexylpyrimidin-2-amine (PubChem CID 10478896) has the molecular formula C26H32FN5O and a molecular weight of 449.57 g/mol. Its IUPAC name is 4-[5-(azepan-1-ylmethyl)-3-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-cyclohexylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-(azepan-1-ylmethyl)-3-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-cyclohexylpyrimidin-2-amine
PubChem CID10478896
Molecular FormulaC26H32FN5O
Molecular Weight449.57 g/mol
Exact Mass449.26
IUPAC Name4-[5-(azepan-1-ylmethyl)-3-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-cyclohexylpyrimidin-2-amine
SMILESFc1ccc(-c2noc(CN3CCCCCC3)c2-c2ccnc(NC3CCCCC3)n2)cc1
InChIInChI=1S/C26H32FN5O/c27-20-12-10-19(11-13-20)25-24(23(33-31-25)18-32-16-6-1-2-7-17-32)22-14-15-28-26(30-22)29-21-8-4-3-5-9-21/h10-15,21H,1-9,16-18H2,(H,28,29,30)
InChIKeyCBVIMNDEERDZHS-UHFFFAOYSA-N
XLogP6.06
TPSA67.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.57
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[5-(azepan-1-ylmethyl)-3-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-cyclohexylpyrimidin-2-amine with MolForge

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Related Compounds

Akp-001
CID 11626055
4-(5-Methyl-3-phenylisoxazol-4-yl)pyrimidin-2-amine
CID 2745721
N-[3-(4-fluoro-3-methylphenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]-2-(2-methylphenyl)acetamide
CID 11625524
N-[(3S,4S)-1-cyclohexyl-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 141678177
Trans-4-{[4-(5-Methyl-3-Phenyl-1,2-Oxazol-4-Yl)pyrimidin-2-Yl]amino}cyclohexanol
CID 60138177
N1-[4-(3-phenylisoxazol-5-yl)pyrimidin-2-yl]acetamide
CID 2745719
N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]acetamide
CID 2745748
2-Pyrimidinamine, N-cyclohexyl-4-[3-phenyl-5-(1-piperidinylmethyl)-4-isoxazolyl]-
CID 10093433
2-(2-chlorophenyl)-N-[3-(2,4-difluorophenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]acetamide
CID 11502801
2-(2-chlorophenyl)-N-[3-(4-fluorophenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]acetamide
CID 11640137
3-(4-Fluorophenyl)-5-(phenylacetylamino)-4-(4-pyrimidinyl)isoxazole
CID 57467724
5-Amino-3-(4-fluorophenyl)-4-(4-pyrimidinyl)isoxazole
CID 57467725

Frequently Asked Questions

What is the IUPAC name of 4-[5-(azepan-1-ylmethyl)-3-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-cyclohexylpyrimidin-2-amine?
The IUPAC name of 4-[5-(azepan-1-ylmethyl)-3-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-cyclohexylpyrimidin-2-amine (CID 10478896) is 4-[5-(azepan-1-ylmethyl)-3-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-cyclohexylpyrimidin-2-amine.
What is the SMILES notation for 4-[5-(azepan-1-ylmethyl)-3-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-cyclohexylpyrimidin-2-amine?
The canonical SMILES for 4-[5-(azepan-1-ylmethyl)-3-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-cyclohexylpyrimidin-2-amine is Fc1ccc(-c2noc(CN3CCCCCC3)c2-c2ccnc(NC3CCCCC3)n2)cc1.
What is the InChIKey of 4-[5-(azepan-1-ylmethyl)-3-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-cyclohexylpyrimidin-2-amine?
The InChIKey is CBVIMNDEERDZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O/c27-20-12-10-19(11-13-20)25-24(23(33-31-25)18-32-16-6-1-2-7-17-32)22-14-15-28-26(30-22)29-21-8-4-3-5-9-21/h10-15,21H,1-9,16-18H2,(H,28,29,30).
What are the key properties of 4-[5-(azepan-1-ylmethyl)-3-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-cyclohexylpyrimidin-2-amine?
4-[5-(azepan-1-ylmethyl)-3-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-cyclohexylpyrimidin-2-amine has a molecular weight of 449.57 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(azepan-1-ylmethyl)-3-(4-fluorophenyl)-1,2-oxazol-4-yl]-N-cyclohexylpyrimidin-2-amine is sourced from PubChem (CID 10478896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).