(3R)-1-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]pyrrolidin-3-ol

C24H28FN5O2 — CID 10048716

IUPAC(3R)-1-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]pyrrolidin-3-ol
SMILESO[C@@H]1CCN(Cc2onc(-c3ccc(F)cc3)c2-c2ccnc(NC3CCCCC3)n2)C1
InChIInChI=1S/C24H28FN5O2/c25-17-8-6-16(7-9-17)23-22(21(32-29-23)15-30-13-11-19(31)14-30)20-10-12-26-24(28-20)27-18-4-2-1-3-5-18/h6-10,12,18-19,31H,1-5,11,13-15H2,(H,26,27,28)/t19-/m1/s1
InChIKeyMAHZWYVWWIRHEU-LJQANCHMSA-N
MW437.52 g/mol
LogP4.25
Rot. Bonds6

About (3R)-1-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]pyrrolidin-3-ol

(3R)-1-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]pyrrolidin-3-ol (PubChem CID 10048716) has the molecular formula C24H28FN5O2 and a molecular weight of 437.52 g/mol. Its IUPAC name is (3R)-1-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]pyrrolidin-3-ol
PubChem CID10048716
Molecular FormulaC24H28FN5O2
Molecular Weight437.52 g/mol
Exact Mass437.22
IUPAC Name(3R)-1-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]pyrrolidin-3-ol
SMILESO[C@@H]1CCN(Cc2onc(-c3ccc(F)cc3)c2-c2ccnc(NC3CCCCC3)n2)C1
InChIInChI=1S/C24H28FN5O2/c25-17-8-6-16(7-9-17)23-22(21(32-29-23)15-30-13-11-19(31)14-30)20-10-12-26-24(28-20)27-18-4-2-1-3-5-18/h6-10,12,18-19,31H,1-5,11,13-15H2,(H,26,27,28)/t19-/m1/s1
InChIKeyMAHZWYVWWIRHEU-LJQANCHMSA-N
XLogP4.25
TPSA87.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]pyrrolidin-3-ol (CID 10048716) is (3R)-1-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]pyrrolidin-3-ol is O[C@@H]1CCN(Cc2onc(-c3ccc(F)cc3)c2-c2ccnc(NC3CCCCC3)n2)C1.
What is the InChIKey of (3R)-1-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]pyrrolidin-3-ol?
The InChIKey is MAHZWYVWWIRHEU-LJQANCHMSA-N. The full InChI is InChI=1S/C24H28FN5O2/c25-17-8-6-16(7-9-17)23-22(21(32-29-23)15-30-13-11-19(31)14-30)20-10-12-26-24(28-20)27-18-4-2-1-3-5-18/h6-10,12,18-19,31H,1-5,11,13-15H2,(H,26,27,28)/t19-/m1/s1.
What are the key properties of (3R)-1-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]pyrrolidin-3-ol?
(3R)-1-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]pyrrolidin-3-ol has a molecular weight of 437.52 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 10048716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).