2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)acetamide

C18H21N5O3S — CID 55494988

About 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)acetamide

2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 55494988) has the molecular formula C18H21N5O3S and a molecular weight of 387.47 g/mol. Its IUPAC name is 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 55494988
• Molecular Formula: C18H21N5O3S
• Molecular Weight: 387.47 g/mol
• Exact Mass: 387.14
• IUPAC Name: 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)acetamide
• SMILES: Cn1ncc2c(=O)n(CC(=O)N(Cc3cccs3)CC3CCCO3)cnc21
• InChI: InChI=1S/C18H21N5O3S/c1-21-17-15(8-20-21)18(25)23(12-19-17)11-16(24)22(9-13-4-2-6-26-13)10-14-5-3-7-27-14/h3,5,7-8,12-13H,2,4,6,9-11H2,1H3
• InChIKey: JKVAYYYQTVSELT-UHFFFAOYSA-N
• XLogP: 1.40
• TPSA: 82.25 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.47
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)acetamide?

The IUPAC name of 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)acetamide (CID 55494988) is 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)acetamide.

What is the SMILES notation for 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)acetamide?

The canonical SMILES for 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)acetamide is Cn1ncc2c(=O)n(CC(=O)N(Cc3cccs3)CC3CCCO3)cnc21.

What is the InChIKey of 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)acetamide?

The InChIKey is JKVAYYYQTVSELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3S/c1-21-17-15(8-20-21)18(25)23(12-19-17)11-16(24)22(9-13-4-2-6-26-13)10-14-5-3-7-27-14/h3,5,7-8,12-13H,2,4,6,9-11H2,1H3.

What are the key properties of 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)acetamide?

2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 387.47 g/mol, XLogP of 1.40, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 55494988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).