5-(2-hydroxyethyl)-6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thieno[2,3-c]pyrrol-4-one

C18H20N6O2S — CID 121408831

About 5-(2-hydroxyethyl)-6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thieno[2,3-c]pyrrol-4-one

5-(2-hydroxyethyl)-6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thieno[2,3-c]pyrrol-4-one (PubChem CID 121408831) has the molecular formula C18H20N6O2S and a molecular weight of 384.47 g/mol. Its IUPAC name is 5-(2-hydroxyethyl)-6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thieno[2,3-c]pyrrol-4-one.

Molecular Properties

• Compound Name: 5-(2-hydroxyethyl)-6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thieno[2,3-c]pyrrol-4-one
• PubChem CID: 121408831
• Molecular Formula: C18H20N6O2S
• Molecular Weight: 384.47 g/mol
• Exact Mass: 384.14
• IUPAC Name: 5-(2-hydroxyethyl)-6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thieno[2,3-c]pyrrol-4-one
• SMILES: Cn1nccc1Nc1nccc(-c2cc3c(s2)C(C)(C)N(CCO)C3=O)n1
• InChI: InChI=1S/C18H20N6O2S/c1-18(2)15-11(16(26)24(18)8-9-25)10-13(27-15)12-4-6-19-17(21-12)22-14-5-7-20-23(14)3/h4-7,10,25H,8-9H2,1-3H3,(H,19,21,22)
• InChIKey: LRKSMNXAFWIJPO-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 96.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.47
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxyethyl)-6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thieno[2,3-c]pyrrol-4-one?

The IUPAC name of 5-(2-hydroxyethyl)-6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thieno[2,3-c]pyrrol-4-one (CID 121408831) is 5-(2-hydroxyethyl)-6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thieno[2,3-c]pyrrol-4-one.

What is the SMILES notation for 5-(2-hydroxyethyl)-6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thieno[2,3-c]pyrrol-4-one?

The canonical SMILES for 5-(2-hydroxyethyl)-6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thieno[2,3-c]pyrrol-4-one is Cn1nccc1Nc1nccc(-c2cc3c(s2)C(C)(C)N(CCO)C3=O)n1.

What is the InChIKey of 5-(2-hydroxyethyl)-6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thieno[2,3-c]pyrrol-4-one?

The InChIKey is LRKSMNXAFWIJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2S/c1-18(2)15-11(16(26)24(18)8-9-25)10-13(27-15)12-4-6-19-17(21-12)22-14-5-7-20-23(14)3/h4-7,10,25H,8-9H2,1-3H3,(H,19,21,22).

What are the key properties of 5-(2-hydroxyethyl)-6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thieno[2,3-c]pyrrol-4-one?

5-(2-hydroxyethyl)-6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thieno[2,3-c]pyrrol-4-one has a molecular weight of 384.47 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-hydroxyethyl)-6,6-dimethyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]thieno[2,3-c]pyrrol-4-one is sourced from PubChem (CID 121408831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).