2-[5-[4-(1,2-dihydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde

C27H36N4O7S — CID 146624436

About 2-[5-[4-(1,2-dihydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde

2-[5-[4-(1,2-dihydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde (PubChem CID 146624436) has the molecular formula C27H36N4O7S and a molecular weight of 560.67 g/mol. Its IUPAC name is 2-[5-[4-(1,2-dihydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde.

Molecular Properties

• Compound Name: 2-[5-[4-(1,2-dihydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde
• PubChem CID: 146624436
• Molecular Formula: C27H36N4O7S
• Molecular Weight: 560.67 g/mol
• Exact Mass: 560.23
• IUPAC Name: 2-[5-[4-(1,2-dihydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde
• SMILES: CCCOc1ccc(S(=O)(=O)N2CCC(C(O)CO)CC2)cc1-c1nc2c(CCC)c(C=O)n(C)c2c(=O)[nH]1
• InChI: InChI=1S/C27H36N4O7S/c1-4-6-19-21(15-32)30(3)25-24(19)28-26(29-27(25)35)20-14-18(7-8-23(20)38-13-5-2)39(36,37)31-11-9-17(10-12-31)22(34)16-33/h7-8,14-15,17,22,33-34H,4-6,9-13,16H2,1-3H3,(H,28,29,35)
• InChIKey: IDZOEWWLDWKOGJ-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 154.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.67
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(1,2-dihydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde?

The IUPAC name of 2-[5-[4-(1,2-dihydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde (CID 146624436) is 2-[5-[4-(1,2-dihydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde.

What is the SMILES notation for 2-[5-[4-(1,2-dihydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde?

The canonical SMILES for 2-[5-[4-(1,2-dihydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde is CCCOc1ccc(S(=O)(=O)N2CCC(C(O)CO)CC2)cc1-c1nc2c(CCC)c(C=O)n(C)c2c(=O)[nH]1.

What is the InChIKey of 2-[5-[4-(1,2-dihydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde?

The InChIKey is IDZOEWWLDWKOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O7S/c1-4-6-19-21(15-32)30(3)25-24(19)28-26(29-27(25)35)20-14-18(7-8-23(20)38-13-5-2)39(36,37)31-11-9-17(10-12-31)22(34)16-33/h7-8,14-15,17,22,33-34H,4-6,9-13,16H2,1-3H3,(H,28,29,35).

What are the key properties of 2-[5-[4-(1,2-dihydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde?

2-[5-[4-(1,2-dihydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde has a molecular weight of 560.67 g/mol, XLogP of 2.24, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-(1,2-dihydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde is sourced from PubChem (CID 146624436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).