2-[[2-[(3R)-3-amino-3-methylpiperidin-1-yl]-6-oxo-5-propan-2-yloxypyrimidin-1-yl]methyl]-4-fluorobenzonitrile

C21H26FN5O2 — CID 129127756

IUPAC2-[[2-[(3R)-3-amino-3-methylpiperidin-1-yl]-6-oxo-5-propan-2-yloxypyrimidin-1-yl]methyl]-4-fluorobenzonitrile
SMILESCC(C)Oc1cnc(N2CCC[C@@](C)(N)C2)n(Cc2cc(F)ccc2C#N)c1=O
InChIInChI=1S/C21H26FN5O2/c1-14(2)29-18-11-25-20(26-8-4-7-21(3,24)13-26)27(19(18)28)12-16-9-17(22)6-5-15(16)10-23/h5-6,9,11,14H,4,7-8,12-13,24H2,1-3H3/t21-/m1/s1
InChIKeyMBHOCBJAAALWLE-OAQYLSRUSA-N
MW399.47 g/mol
LogP2.41
Rot. Bonds5

About 2-[[2-[(3R)-3-amino-3-methylpiperidin-1-yl]-6-oxo-5-propan-2-yloxypyrimidin-1-yl]methyl]-4-fluorobenzonitrile

2-[[2-[(3R)-3-amino-3-methylpiperidin-1-yl]-6-oxo-5-propan-2-yloxypyrimidin-1-yl]methyl]-4-fluorobenzonitrile (PubChem CID 129127756) has the molecular formula C21H26FN5O2 and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-[[2-[(3R)-3-amino-3-methylpiperidin-1-yl]-6-oxo-5-propan-2-yloxypyrimidin-1-yl]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[2-[(3R)-3-amino-3-methylpiperidin-1-yl]-6-oxo-5-propan-2-yloxypyrimidin-1-yl]methyl]-4-fluorobenzonitrile
PubChem CID129127756
Molecular FormulaC21H26FN5O2
Molecular Weight399.47 g/mol
Exact Mass399.21
IUPAC Name2-[[2-[(3R)-3-amino-3-methylpiperidin-1-yl]-6-oxo-5-propan-2-yloxypyrimidin-1-yl]methyl]-4-fluorobenzonitrile
SMILESCC(C)Oc1cnc(N2CCC[C@@](C)(N)C2)n(Cc2cc(F)ccc2C#N)c1=O
InChIInChI=1S/C21H26FN5O2/c1-14(2)29-18-11-25-20(26-8-4-7-21(3,24)13-26)27(19(18)28)12-16-9-17(22)6-5-15(16)10-23/h5-6,9,11,14H,4,7-8,12-13,24H2,1-3H3/t21-/m1/s1
InChIKeyMBHOCBJAAALWLE-OAQYLSRUSA-N
XLogP2.41
TPSA97.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[(3R)-3-amino-3-methylpiperidin-1-yl]-6-oxo-5-propan-2-yloxypyrimidin-1-yl]methyl]-4-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3R)-3-amino-3-methylpiperidin-1-yl]-6-oxo-5-propan-2-yloxypyrimidin-1-yl]methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[[2-[(3R)-3-amino-3-methylpiperidin-1-yl]-6-oxo-5-propan-2-yloxypyrimidin-1-yl]methyl]-4-fluorobenzonitrile (CID 129127756) is 2-[[2-[(3R)-3-amino-3-methylpiperidin-1-yl]-6-oxo-5-propan-2-yloxypyrimidin-1-yl]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[[2-[(3R)-3-amino-3-methylpiperidin-1-yl]-6-oxo-5-propan-2-yloxypyrimidin-1-yl]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[[2-[(3R)-3-amino-3-methylpiperidin-1-yl]-6-oxo-5-propan-2-yloxypyrimidin-1-yl]methyl]-4-fluorobenzonitrile is CC(C)Oc1cnc(N2CCC[C@@](C)(N)C2)n(Cc2cc(F)ccc2C#N)c1=O.
What is the InChIKey of 2-[[2-[(3R)-3-amino-3-methylpiperidin-1-yl]-6-oxo-5-propan-2-yloxypyrimidin-1-yl]methyl]-4-fluorobenzonitrile?
The InChIKey is MBHOCBJAAALWLE-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H26FN5O2/c1-14(2)29-18-11-25-20(26-8-4-7-21(3,24)13-26)27(19(18)28)12-16-9-17(22)6-5-15(16)10-23/h5-6,9,11,14H,4,7-8,12-13,24H2,1-3H3/t21-/m1/s1.
What are the key properties of 2-[[2-[(3R)-3-amino-3-methylpiperidin-1-yl]-6-oxo-5-propan-2-yloxypyrimidin-1-yl]methyl]-4-fluorobenzonitrile?
2-[[2-[(3R)-3-amino-3-methylpiperidin-1-yl]-6-oxo-5-propan-2-yloxypyrimidin-1-yl]methyl]-4-fluorobenzonitrile has a molecular weight of 399.47 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3R)-3-amino-3-methylpiperidin-1-yl]-6-oxo-5-propan-2-yloxypyrimidin-1-yl]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 129127756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).