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

C26H32FN5O2 — CID 11754242

IUPAC[(3R)-1-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidin-3-yl]methanol
SMILESOC[C@@H]1CCCN(Cc2onc(-c3ccc(F)cc3)c2-c2ccnc(NC3CCCCC3)n2)C1
InChIInChI=1S/C26H32FN5O2/c27-20-10-8-19(9-11-20)25-24(23(34-31-25)16-32-14-4-5-18(15-32)17-33)22-12-13-28-26(30-22)29-21-6-2-1-3-7-21/h8-13,18,21,33H,1-7,14-17H2,(H,28,29,30)/t18-/m1/s1
InChIKeyKRLWTIKKUCKDON-GOSISDBHSA-N
MW465.57 g/mol
LogP4.89
Rot. Bonds7

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

[(3R)-1-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidin-3-yl]methanol (PubChem CID 11754242) has the molecular formula C26H32FN5O2 and a molecular weight of 465.57 g/mol. Its IUPAC name is [(3R)-1-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R)-1-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidin-3-yl]methanol
PubChem CID11754242
Molecular FormulaC26H32FN5O2
Molecular Weight465.57 g/mol
Exact Mass465.25
IUPAC Name[(3R)-1-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidin-3-yl]methanol
SMILESOC[C@@H]1CCCN(Cc2onc(-c3ccc(F)cc3)c2-c2ccnc(NC3CCCCC3)n2)C1
InChIInChI=1S/C26H32FN5O2/c27-20-10-8-19(9-11-20)25-24(23(34-31-25)16-32-14-4-5-18(15-32)17-33)22-12-13-28-26(30-22)29-21-6-2-1-3-7-21/h8-13,18,21,33H,1-7,14-17H2,(H,28,29,30)/t18-/m1/s1
InChIKeyKRLWTIKKUCKDON-GOSISDBHSA-N
XLogP4.89
TPSA87.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 54.89
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]piperidin-3-yl]methanol?
The IUPAC name of [(3R)-1-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidin-3-yl]methanol (CID 11754242) is [(3R)-1-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidin-3-yl]methanol.
What is the SMILES notation for [(3R)-1-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidin-3-yl]methanol?
The canonical SMILES for [(3R)-1-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidin-3-yl]methanol is OC[C@@H]1CCCN(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]piperidin-3-yl]methanol?
The InChIKey is KRLWTIKKUCKDON-GOSISDBHSA-N. The full InChI is InChI=1S/C26H32FN5O2/c27-20-10-8-19(9-11-20)25-24(23(34-31-25)16-32-14-4-5-18(15-32)17-33)22-12-13-28-26(30-22)29-21-6-2-1-3-7-21/h8-13,18,21,33H,1-7,14-17H2,(H,28,29,30)/t18-/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]piperidin-3-yl]methanol?
[(3R)-1-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]piperidin-3-yl]methanol has a molecular weight of 465.57 g/mol, XLogP of 4.89, 7 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]piperidin-3-yl]methanol is sourced from PubChem (CID 11754242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).