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

C26H25FN4O4S — CID 89005454

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

3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(3,4,5-trimethoxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile (PubChem CID 89005454) has the molecular formula C26H25FN4O4S and a molecular weight of 508.58 g/mol. Its IUPAC name is 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(3,4,5-trimethoxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile.

Molecular Properties

• Compound Name: 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(3,4,5-trimethoxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile
• PubChem CID: 89005454
• Molecular Formula: C26H25FN4O4S
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.16
• IUPAC Name: 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(3,4,5-trimethoxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile
• SMILES: COc1cc(C2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cc(F)cc(C#N)c3)cs2)cc(OC)c1OC
• InChI: InChI=1S/C26H25FN4O4S/c1-26(21-11-17(13-36-21)15-6-14(12-28)7-18(27)8-15)22(24(32)31(2)25(29)30-26)16-9-19(33-3)23(35-5)20(10-16)34-4/h6-11,13,22H,1-5H3,(H2,29,30)/t22?,26-/m1/s1
• InChIKey: BOGPVXVPTFDNMT-ZWAGFTRDSA-N
• XLogP: 4.24
• TPSA: 110.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(3,4,5-trimethoxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile?

The IUPAC name of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(3,4,5-trimethoxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile (CID 89005454) is 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(3,4,5-trimethoxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile.

What is the SMILES notation for 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(3,4,5-trimethoxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile?

The canonical SMILES for 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(3,4,5-trimethoxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile is COc1cc(C2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cc(F)cc(C#N)c3)cs2)cc(OC)c1OC.

What is the InChIKey of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(3,4,5-trimethoxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile?

The InChIKey is BOGPVXVPTFDNMT-ZWAGFTRDSA-N. The full InChI is InChI=1S/C26H25FN4O4S/c1-26(21-11-17(13-36-21)15-6-14(12-28)7-18(27)8-15)22(24(32)31(2)25(29)30-26)16-9-19(33-3)23(35-5)20(10-16)34-4/h6-11,13,22H,1-5H3,(H2,29,30)/t22?,26-/m1/s1.

What are the key properties of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(3,4,5-trimethoxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile?

3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(3,4,5-trimethoxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile has a molecular weight of 508.58 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(3,4,5-trimethoxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 89005454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).