3-[5-[(4S)-2-amino-5-[1-(3-fluorophenyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile

C28H28FN5OS — CID 59387639

IUPAC3-[5-[(4S)-2-amino-5-[1-(3-fluorophenyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCN1C(=O)C(C2CCN(c3cccc(F)c3)CC2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C28H28FN5OS/c1-28(24-14-21(17-36-24)20-6-3-5-18(13-20)16-30)25(26(35)33(2)27(31)32-28)19-9-11-34(12-10-19)23-8-4-7-22(29)15-23/h3-8,13-15,17,19,25H,9-12H2,1-2H3,(H2,31,32)/t25?,28-/m1/s1
InChIKeyWWJTVGFLSBYOAH-MPSNESSQSA-N
MW501.63 g/mol
LogP4.96
Rot. Bonds4

About 3-[5-[(4S)-2-amino-5-[1-(3-fluorophenyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile

3-[5-[(4S)-2-amino-5-[1-(3-fluorophenyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (PubChem CID 59387639) has the molecular formula C28H28FN5OS and a molecular weight of 501.63 g/mol. Its IUPAC name is 3-[5-[(4S)-2-amino-5-[1-(3-fluorophenyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(4S)-2-amino-5-[1-(3-fluorophenyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
PubChem CID59387639
Molecular FormulaC28H28FN5OS
Molecular Weight501.63 g/mol
Exact Mass501.20
IUPAC Name3-[5-[(4S)-2-amino-5-[1-(3-fluorophenyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCN1C(=O)C(C2CCN(c3cccc(F)c3)CC2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C28H28FN5OS/c1-28(24-14-21(17-36-24)20-6-3-5-18(13-20)16-30)25(26(35)33(2)27(31)32-28)19-9-11-34(12-10-19)23-8-4-7-22(29)15-23/h3-8,13-15,17,19,25H,9-12H2,1-2H3,(H2,31,32)/t25?,28-/m1/s1
InChIKeyWWJTVGFLSBYOAH-MPSNESSQSA-N
XLogP4.96
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S)-2-amino-5-[1-(3-fluorophenyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The IUPAC name of 3-[5-[(4S)-2-amino-5-[1-(3-fluorophenyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (CID 59387639) is 3-[5-[(4S)-2-amino-5-[1-(3-fluorophenyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-[(4S)-2-amino-5-[1-(3-fluorophenyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The canonical SMILES for 3-[5-[(4S)-2-amino-5-[1-(3-fluorophenyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is CN1C(=O)C(C2CCN(c3cccc(F)c3)CC2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.
What is the InChIKey of 3-[5-[(4S)-2-amino-5-[1-(3-fluorophenyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The InChIKey is WWJTVGFLSBYOAH-MPSNESSQSA-N. The full InChI is InChI=1S/C28H28FN5OS/c1-28(24-14-21(17-36-24)20-6-3-5-18(13-20)16-30)25(26(35)33(2)27(31)32-28)19-9-11-34(12-10-19)23-8-4-7-22(29)15-23/h3-8,13-15,17,19,25H,9-12H2,1-2H3,(H2,31,32)/t25?,28-/m1/s1.
What are the key properties of 3-[5-[(4S)-2-amino-5-[1-(3-fluorophenyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
3-[5-[(4S)-2-amino-5-[1-(3-fluorophenyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile has a molecular weight of 501.63 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4S)-2-amino-5-[1-(3-fluorophenyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 59387639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).