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

C25H30FN5O2 — CID 10321579

IUPAC[(2S)-1-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1Cc1onc(-c2ccc(F)cc2)c1-c1ccnc(NC2CCCCC2)n1
InChIInChI=1S/C25H30FN5O2/c26-18-10-8-17(9-11-18)24-23(22(33-30-24)15-31-14-4-7-20(31)16-32)21-12-13-27-25(29-21)28-19-5-2-1-3-6-19/h8-13,19-20,32H,1-7,14-16H2,(H,27,28,29)/t20-/m0/s1
InChIKeyNMFUQWCRTGRQBZ-FQEVSTJZSA-N
MW451.55 g/mol
LogP4.64
Rot. Bonds7

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

[(2S)-1-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]pyrrolidin-2-yl]methanol (PubChem CID 10321579) has the molecular formula C25H30FN5O2 and a molecular weight of 451.55 g/mol. Its IUPAC name is [(2S)-1-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]pyrrolidin-2-yl]methanol
PubChem CID10321579
Molecular FormulaC25H30FN5O2
Molecular Weight451.55 g/mol
Exact Mass451.24
IUPAC Name[(2S)-1-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1Cc1onc(-c2ccc(F)cc2)c1-c1ccnc(NC2CCCCC2)n1
InChIInChI=1S/C25H30FN5O2/c26-18-10-8-17(9-11-18)24-23(22(33-30-24)15-31-14-4-7-20(31)16-32)21-12-13-27-25(29-21)28-19-5-2-1-3-6-19/h8-13,19-20,32H,1-7,14-16H2,(H,27,28,29)/t20-/m0/s1
InChIKeyNMFUQWCRTGRQBZ-FQEVSTJZSA-N
XLogP4.64
TPSA87.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]pyrrolidin-2-yl]methanol (CID 10321579) is [(2S)-1-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]pyrrolidin-2-yl]methanol is OC[C@@H]1CCCN1Cc1onc(-c2ccc(F)cc2)c1-c1ccnc(NC2CCCCC2)n1.
What is the InChIKey of [(2S)-1-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]pyrrolidin-2-yl]methanol?
The InChIKey is NMFUQWCRTGRQBZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H30FN5O2/c26-18-10-8-17(9-11-18)24-23(22(33-30-24)15-31-14-4-7-20(31)16-32)21-12-13-27-25(29-21)28-19-5-2-1-3-6-19/h8-13,19-20,32H,1-7,14-16H2,(H,27,28,29)/t20-/m0/s1.
What are the key properties of [(2S)-1-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]pyrrolidin-2-yl]methanol?
[(2S)-1-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]pyrrolidin-2-yl]methanol has a molecular weight of 451.55 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 10321579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).