6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(thiophene-2-carbonyl)pyrazol-3-yl]-1-(2-oxo-2-pyrimidin-4-ylethyl)-3-pyridin-4-ylpyridin-2-one

C29H20ClN7O3S2 — CID 118959485

About 6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(thiophene-2-carbonyl)pyrazol-3-yl]-1-(2-oxo-2-pyrimidin-4-ylethyl)-3-pyridin-4-ylpyridin-2-one

6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(thiophene-2-carbonyl)pyrazol-3-yl]-1-(2-oxo-2-pyrimidin-4-ylethyl)-3-pyridin-4-ylpyridin-2-one (PubChem CID 118959485) has the molecular formula C29H20ClN7O3S2 and a molecular weight of 614.11 g/mol. Its IUPAC name is 6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(thiophene-2-carbonyl)pyrazol-3-yl]-1-(2-oxo-2-pyrimidin-4-ylethyl)-3-pyridin-4-ylpyridin-2-one.

Molecular Properties

• Compound Name: 6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(thiophene-2-carbonyl)pyrazol-3-yl]-1-(2-oxo-2-pyrimidin-4-ylethyl)-3-pyridin-4-ylpyridin-2-one
• PubChem CID: 118959485
• Molecular Formula: C29H20ClN7O3S2
• Molecular Weight: 614.11 g/mol
• Exact Mass: 613.08
• IUPAC Name: 6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(thiophene-2-carbonyl)pyrazol-3-yl]-1-(2-oxo-2-pyrimidin-4-ylethyl)-3-pyridin-4-ylpyridin-2-one
• SMILES: O=C(Cn1c(-c2cc(NCc3ccc(Cl)s3)n(C(=O)c3cccs3)n2)ccc(-c2ccncc2)c1=O)c1ccncn1
• InChI: InChI=1S/C29H20ClN7O3S2/c30-26-6-3-19(42-26)15-33-27-14-22(35-37(27)29(40)25-2-1-13-41-25)23-5-4-20(18-7-10-31-11-8-18)28(39)36(23)16-24(38)21-9-12-32-17-34-21/h1-14,17,33H,15-16H2
• InChIKey: YTTISVSZJGZLPZ-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 124.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	614.11
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(thiophene-2-carbonyl)pyrazol-3-yl]-1-(2-oxo-2-pyrimidin-4-ylethyl)-3-pyridin-4-ylpyridin-2-one?

The IUPAC name of 6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(thiophene-2-carbonyl)pyrazol-3-yl]-1-(2-oxo-2-pyrimidin-4-ylethyl)-3-pyridin-4-ylpyridin-2-one (CID 118959485) is 6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(thiophene-2-carbonyl)pyrazol-3-yl]-1-(2-oxo-2-pyrimidin-4-ylethyl)-3-pyridin-4-ylpyridin-2-one.

What is the SMILES notation for 6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(thiophene-2-carbonyl)pyrazol-3-yl]-1-(2-oxo-2-pyrimidin-4-ylethyl)-3-pyridin-4-ylpyridin-2-one?

The canonical SMILES for 6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(thiophene-2-carbonyl)pyrazol-3-yl]-1-(2-oxo-2-pyrimidin-4-ylethyl)-3-pyridin-4-ylpyridin-2-one is O=C(Cn1c(-c2cc(NCc3ccc(Cl)s3)n(C(=O)c3cccs3)n2)ccc(-c2ccncc2)c1=O)c1ccncn1.

What is the InChIKey of 6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(thiophene-2-carbonyl)pyrazol-3-yl]-1-(2-oxo-2-pyrimidin-4-ylethyl)-3-pyridin-4-ylpyridin-2-one?

The InChIKey is YTTISVSZJGZLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClN7O3S2/c30-26-6-3-19(42-26)15-33-27-14-22(35-37(27)29(40)25-2-1-13-41-25)23-5-4-20(18-7-10-31-11-8-18)28(39)36(23)16-24(38)21-9-12-32-17-34-21/h1-14,17,33H,15-16H2.

What are the key properties of 6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(thiophene-2-carbonyl)pyrazol-3-yl]-1-(2-oxo-2-pyrimidin-4-ylethyl)-3-pyridin-4-ylpyridin-2-one?

6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(thiophene-2-carbonyl)pyrazol-3-yl]-1-(2-oxo-2-pyrimidin-4-ylethyl)-3-pyridin-4-ylpyridin-2-one has a molecular weight of 614.11 g/mol, XLogP of 5.52, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(thiophene-2-carbonyl)pyrazol-3-yl]-1-(2-oxo-2-pyrimidin-4-ylethyl)-3-pyridin-4-ylpyridin-2-one is sourced from PubChem (CID 118959485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).