3,6-dimethyl-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]furo[2,3-d]pyrimidin-4-one

C20H20N6O5S — CID 55973975

About 3,6-dimethyl-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]furo[2,3-d]pyrimidin-4-one

3,6-dimethyl-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]furo[2,3-d]pyrimidin-4-one (PubChem CID 55973975) has the molecular formula C20H20N6O5S and a molecular weight of 456.48 g/mol. Its IUPAC name is 3,6-dimethyl-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]furo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3,6-dimethyl-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]furo[2,3-d]pyrimidin-4-one
• PubChem CID: 55973975
• Molecular Formula: C20H20N6O5S
• Molecular Weight: 456.48 g/mol
• Exact Mass: 456.12
• IUPAC Name: 3,6-dimethyl-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]furo[2,3-d]pyrimidin-4-one
• SMILES: Cc1oc2ncn(C)c(=O)c2c1C(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1
• InChI: InChI=1S/C20H20N6O5S/c1-12-15(16-18(31-12)23-11-24(2)19(16)27)20(28)25-6-8-26(9-7-25)32(29,30)14-10-22-17-13(14)4-3-5-21-17/h3-5,10-11H,6-9H2,1-2H3,(H,21,22)
• InChIKey: UOJPDAUNCKGTGM-UHFFFAOYSA-N
• XLogP: 0.86
• TPSA: 134.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.48
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]furo[2,3-d]pyrimidin-4-one?

The IUPAC name of 3,6-dimethyl-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]furo[2,3-d]pyrimidin-4-one (CID 55973975) is 3,6-dimethyl-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]furo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 3,6-dimethyl-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]furo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 3,6-dimethyl-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]furo[2,3-d]pyrimidin-4-one is Cc1oc2ncn(C)c(=O)c2c1C(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1.

What is the InChIKey of 3,6-dimethyl-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]furo[2,3-d]pyrimidin-4-one?

The InChIKey is UOJPDAUNCKGTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O5S/c1-12-15(16-18(31-12)23-11-24(2)19(16)27)20(28)25-6-8-26(9-7-25)32(29,30)14-10-22-17-13(14)4-3-5-21-17/h3-5,10-11H,6-9H2,1-2H3,(H,21,22).

What are the key properties of 3,6-dimethyl-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]furo[2,3-d]pyrimidin-4-one?

3,6-dimethyl-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]furo[2,3-d]pyrimidin-4-one has a molecular weight of 456.48 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-dimethyl-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]furo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 55973975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).