5-[(3S)-2-[1-(6-aminopyrimidin-4-yl)piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]-3-fluoro-2-methylbenzonitrile

C21H23FN6O2 — CID 170957540

IUPAC5-[(3S)-2-[1-(6-aminopyrimidin-4-yl)piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]-3-fluoro-2-methylbenzonitrile
SMILESCc1c(F)cc([C@@H]2CCON2C(=O)C2CCN(c3cc(N)ncn3)CC2)cc1C#N
InChIInChI=1S/C21H23FN6O2/c1-13-16(11-23)8-15(9-17(13)22)18-4-7-30-28(18)21(29)14-2-5-27(6-3-14)20-10-19(24)25-12-26-20/h8-10,12,14,18H,2-7H2,1H3,(H2,24,25,26)/t18-/m0/s1
InChIKeyCGAMTKZBGMRVRK-SFHVURJKSA-N
MW410.45 g/mol
LogP2.50
Rot. Bonds3

About 5-[(3S)-2-[1-(6-aminopyrimidin-4-yl)piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]-3-fluoro-2-methylbenzonitrile

5-[(3S)-2-[1-(6-aminopyrimidin-4-yl)piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]-3-fluoro-2-methylbenzonitrile (PubChem CID 170957540) has the molecular formula C21H23FN6O2 and a molecular weight of 410.45 g/mol. Its IUPAC name is 5-[(3S)-2-[1-(6-aminopyrimidin-4-yl)piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]-3-fluoro-2-methylbenzonitrile.

Molecular Properties

Compound Name5-[(3S)-2-[1-(6-aminopyrimidin-4-yl)piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]-3-fluoro-2-methylbenzonitrile
PubChem CID170957540
Molecular FormulaC21H23FN6O2
Molecular Weight410.45 g/mol
Exact Mass410.19
IUPAC Name5-[(3S)-2-[1-(6-aminopyrimidin-4-yl)piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]-3-fluoro-2-methylbenzonitrile
SMILESCc1c(F)cc([C@@H]2CCON2C(=O)C2CCN(c3cc(N)ncn3)CC2)cc1C#N
InChIInChI=1S/C21H23FN6O2/c1-13-16(11-23)8-15(9-17(13)22)18-4-7-30-28(18)21(29)14-2-5-27(6-3-14)20-10-19(24)25-12-26-20/h8-10,12,14,18H,2-7H2,1H3,(H2,24,25,26)/t18-/m0/s1
InChIKeyCGAMTKZBGMRVRK-SFHVURJKSA-N
XLogP2.50
TPSA108.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-2-[1-(6-aminopyrimidin-4-yl)piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]-3-fluoro-2-methylbenzonitrile?
The IUPAC name of 5-[(3S)-2-[1-(6-aminopyrimidin-4-yl)piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]-3-fluoro-2-methylbenzonitrile (CID 170957540) is 5-[(3S)-2-[1-(6-aminopyrimidin-4-yl)piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]-3-fluoro-2-methylbenzonitrile.
What is the SMILES notation for 5-[(3S)-2-[1-(6-aminopyrimidin-4-yl)piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]-3-fluoro-2-methylbenzonitrile?
The canonical SMILES for 5-[(3S)-2-[1-(6-aminopyrimidin-4-yl)piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]-3-fluoro-2-methylbenzonitrile is Cc1c(F)cc([C@@H]2CCON2C(=O)C2CCN(c3cc(N)ncn3)CC2)cc1C#N.
What is the InChIKey of 5-[(3S)-2-[1-(6-aminopyrimidin-4-yl)piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]-3-fluoro-2-methylbenzonitrile?
The InChIKey is CGAMTKZBGMRVRK-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23FN6O2/c1-13-16(11-23)8-15(9-17(13)22)18-4-7-30-28(18)21(29)14-2-5-27(6-3-14)20-10-19(24)25-12-26-20/h8-10,12,14,18H,2-7H2,1H3,(H2,24,25,26)/t18-/m0/s1.
What are the key properties of 5-[(3S)-2-[1-(6-aminopyrimidin-4-yl)piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]-3-fluoro-2-methylbenzonitrile?
5-[(3S)-2-[1-(6-aminopyrimidin-4-yl)piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]-3-fluoro-2-methylbenzonitrile has a molecular weight of 410.45 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-2-[1-(6-aminopyrimidin-4-yl)piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]-3-fluoro-2-methylbenzonitrile is sourced from PubChem (CID 170957540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).