2-[5-[4-[(1R)-1,2-dihydroxyethyl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one

C26H36N4O6S — CID 146624467

About 2-[5-[4-[(1R)-1,2-dihydroxyethyl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one

2-[5-[4-[(1R)-1,2-dihydroxyethyl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 146624467) has the molecular formula C26H36N4O6S and a molecular weight of 532.66 g/mol. Its IUPAC name is 2-[5-[4-[(1R)-1,2-dihydroxyethyl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[5-[4-[(1R)-1,2-dihydroxyethyl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
• PubChem CID: 146624467
• Molecular Formula: C26H36N4O6S
• Molecular Weight: 532.66 g/mol
• Exact Mass: 532.24
• IUPAC Name: 2-[5-[4-[(1R)-1,2-dihydroxyethyl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
• SMILES: CCCOc1ccc(S(=O)(=O)N2CCC([C@@H](O)CO)CC2)cc1-c1nc2c(CCC)cn(C)c2c(=O)[nH]1
• InChI: InChI=1S/C26H36N4O6S/c1-4-6-18-15-29(3)24-23(18)27-25(28-26(24)33)20-14-19(7-8-22(20)36-13-5-2)37(34,35)30-11-9-17(10-12-30)21(32)16-31/h7-8,14-15,17,21,31-32H,4-6,9-13,16H2,1-3H3,(H,27,28,33)/t21-/m0/s1
• InChIKey: RKFWEEQWDOTUFX-NRFANRHFSA-N
• XLogP: 2.42
• TPSA: 137.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.66
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[(1R)-1,2-dihydroxyethyl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?

The IUPAC name of 2-[5-[4-[(1R)-1,2-dihydroxyethyl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one (CID 146624467) is 2-[5-[4-[(1R)-1,2-dihydroxyethyl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one.

What is the SMILES notation for 2-[5-[4-[(1R)-1,2-dihydroxyethyl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?

The canonical SMILES for 2-[5-[4-[(1R)-1,2-dihydroxyethyl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one is CCCOc1ccc(S(=O)(=O)N2CCC([C@@H](O)CO)CC2)cc1-c1nc2c(CCC)cn(C)c2c(=O)[nH]1.

What is the InChIKey of 2-[5-[4-[(1R)-1,2-dihydroxyethyl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?

The InChIKey is RKFWEEQWDOTUFX-NRFANRHFSA-N. The full InChI is InChI=1S/C26H36N4O6S/c1-4-6-18-15-29(3)24-23(18)27-25(28-26(24)33)20-14-19(7-8-22(20)36-13-5-2)37(34,35)30-11-9-17(10-12-30)21(32)16-31/h7-8,14-15,17,21,31-32H,4-6,9-13,16H2,1-3H3,(H,27,28,33)/t21-/m0/s1.

What are the key properties of 2-[5-[4-[(1R)-1,2-dihydroxyethyl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?

2-[5-[4-[(1R)-1,2-dihydroxyethyl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 532.66 g/mol, XLogP of 2.42, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[(1R)-1,2-dihydroxyethyl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 146624467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).