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

C28H38N4O7S — CID 170944148

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

2-[5-[4-[(1S)-1-(hydroxymethoxy)ethyl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde (PubChem CID 170944148) has the molecular formula C28H38N4O7S and a molecular weight of 574.70 g/mol. Its IUPAC name is 2-[5-[4-[(1S)-1-(hydroxymethoxy)ethyl]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-[(1S)-1-(hydroxymethoxy)ethyl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde
• PubChem CID: 170944148
• Molecular Formula: C28H38N4O7S
• Molecular Weight: 574.70 g/mol
• Exact Mass: 574.25
• IUPAC Name: 2-[5-[4-[(1S)-1-(hydroxymethoxy)ethyl]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@H](C)OCO)CC2)cc1-c1nc2c(CCC)c(C=O)n(C)c2c(=O)[nH]1
• InChI: InChI=1S/C28H38N4O7S/c1-5-7-21-23(16-33)31(4)26-25(21)29-27(30-28(26)35)22-15-20(8-9-24(22)38-14-6-2)40(36,37)32-12-10-19(11-13-32)18(3)39-17-34/h8-9,15-16,18-19,34H,5-7,10-14,17H2,1-4H3,(H,29,30,35)/t18-/m0/s1
• InChIKey: QVHYMWFSKNWTKD-SFHVURJKSA-N
• XLogP: 3.24
• TPSA: 143.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.70
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[(1S)-1-(hydroxymethoxy)ethyl]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-[(1S)-1-(hydroxymethoxy)ethyl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde (CID 170944148) is 2-[5-[4-[(1S)-1-(hydroxymethoxy)ethyl]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-[(1S)-1-(hydroxymethoxy)ethyl]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-[(1S)-1-(hydroxymethoxy)ethyl]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@H](C)OCO)CC2)cc1-c1nc2c(CCC)c(C=O)n(C)c2c(=O)[nH]1.

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

The InChIKey is QVHYMWFSKNWTKD-SFHVURJKSA-N. The full InChI is InChI=1S/C28H38N4O7S/c1-5-7-21-23(16-33)31(4)26-25(21)29-27(30-28(26)35)22-15-20(8-9-24(22)38-14-6-2)40(36,37)32-12-10-19(11-13-32)18(3)39-17-34/h8-9,15-16,18-19,34H,5-7,10-14,17H2,1-4H3,(H,29,30,35)/t18-/m0/s1.

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

2-[5-[4-[(1S)-1-(hydroxymethoxy)ethyl]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 574.70 g/mol, XLogP of 3.24, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[(1S)-1-(hydroxymethoxy)ethyl]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 170944148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).