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-[(4R)-1,3-dioxolan-4-yl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-6-(hydroxymethyl)-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;2-[5-[4-[(4R)-1,3-dioxolan-4-yl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde

C82H110N12O20S3 — CID 161043465

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-[(4R)-1,3-dioxolan-4-yl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-6-(hydroxymethyl)-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;2-[5-[4-[(4R)-1,3-dioxolan-4-yl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde

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-[(4R)-1,3-dioxolan-4-yl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-6-(hydroxymethyl)-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;2-[5-[4-[(4R)-1,3-dioxolan-4-yl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde (PubChem CID 161043465) has the molecular formula C82H110N12O20S3 and a molecular weight of 1680.05 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;2-[5-[4-[(4R)-1,3-dioxolan-4-yl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-6-(hydroxymethyl)-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;2-[5-[4-[(4R)-1,3-dioxolan-4-yl]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-[(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-[(4R)-1,3-dioxolan-4-yl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-6-(hydroxymethyl)-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;2-[5-[4-[(4R)-1,3-dioxolan-4-yl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde
• PubChem CID: 161043465
• Molecular Formula: C82H110N12O20S3
• Molecular Weight: 1680.05 g/mol
• Exact Mass: 1678.71
• 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;2-[5-[4-[(4R)-1,3-dioxolan-4-yl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-6-(hydroxymethyl)-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;2-[5-[4-[(4R)-1,3-dioxolan-4-yl]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](O)CO)CC2)cc1-c1nc2c(CCC)cn(C)c2c(=O)[nH]1.CCCOc1ccc(S(=O)(=O)N2CCC([C@@H]3COCO3)CC2)cc1-c1nc2c(CCC)c(C=O)n(C)c2c(=O)[nH]1.CCCOc1ccc(S(=O)(=O)N2CCC([C@@H]3COCO3)CC2)cc1-c1nc2c(CCC)c(CO)n(C)c2c(=O)[nH]1
• InChI: InChI=1S/C28H38N4O7S.C28H36N4O7S.C26H36N4O6S/c2*1-4-6-20-22(15-33)31(3)26-25(20)29-27(30-28(26)34)21-14-19(7-8-23(21)38-13-5-2)40(35,36)32-11-9-18(10-12-32)24-16-37-17-39-24;1-4-6-18-15-29(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/h7-8,14,18,24,33H,4-6,9-13,15-17H2,1-3H3,(H,29,30,34);7-8,14-15,18,24H,4-6,9-13,16-17H2,1-3H3,(H,29,30,34);7-8,14-15,17,21,31-32H,4-6,9-13,16H2,1-3H3,(H,27,28,33)/t2*24-;21-/m000/s1
• InChIKey: UBELORGEZQUHGS-MGBUMHJVSA-N
• XLogP: 8.62
• TPSA: 406.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 30
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1680.05
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

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;2-[5-[4-[(4R)-1,3-dioxolan-4-yl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-6-(hydroxymethyl)-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;2-[5-[4-[(4R)-1,3-dioxolan-4-yl]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-[(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-[(4R)-1,3-dioxolan-4-yl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-6-(hydroxymethyl)-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;2-[5-[4-[(4R)-1,3-dioxolan-4-yl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde (CID 161043465) 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;2-[5-[4-[(4R)-1,3-dioxolan-4-yl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-6-(hydroxymethyl)-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;2-[5-[4-[(4R)-1,3-dioxolan-4-yl]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-[(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-[(4R)-1,3-dioxolan-4-yl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-6-(hydroxymethyl)-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;2-[5-[4-[(4R)-1,3-dioxolan-4-yl]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-[(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-[(4R)-1,3-dioxolan-4-yl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-6-(hydroxymethyl)-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;2-[5-[4-[(4R)-1,3-dioxolan-4-yl]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](O)CO)CC2)cc1-c1nc2c(CCC)cn(C)c2c(=O)[nH]1.CCCOc1ccc(S(=O)(=O)N2CCC([C@@H]3COCO3)CC2)cc1-c1nc2c(CCC)c(C=O)n(C)c2c(=O)[nH]1.CCCOc1ccc(S(=O)(=O)N2CCC([C@@H]3COCO3)CC2)cc1-c1nc2c(CCC)c(CO)n(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;2-[5-[4-[(4R)-1,3-dioxolan-4-yl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-6-(hydroxymethyl)-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;2-[5-[4-[(4R)-1,3-dioxolan-4-yl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde?

The InChIKey is UBELORGEZQUHGS-MGBUMHJVSA-N. The full InChI is InChI=1S/C28H38N4O7S.C28H36N4O7S.C26H36N4O6S/c2*1-4-6-20-22(15-33)31(3)26-25(20)29-27(30-28(26)34)21-14-19(7-8-23(21)38-13-5-2)40(35,36)32-11-9-18(10-12-32)24-16-37-17-39-24;1-4-6-18-15-29(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/h7-8,14,18,24,33H,4-6,9-13,15-17H2,1-3H3,(H,29,30,34);7-8,14-15,18,24H,4-6,9-13,16-17H2,1-3H3,(H,29,30,34);7-8,14-15,17,21,31-32H,4-6,9-13,16H2,1-3H3,(H,27,28,33)/t2*24-;21-/m000/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-[(4R)-1,3-dioxolan-4-yl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-6-(hydroxymethyl)-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;2-[5-[4-[(4R)-1,3-dioxolan-4-yl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde?

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-[(4R)-1,3-dioxolan-4-yl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-6-(hydroxymethyl)-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;2-[5-[4-[(4R)-1,3-dioxolan-4-yl]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 1680.05 g/mol, XLogP of 8.62, 30 rotatable bonds, 6 hydrogen bond donors, and 26 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;2-[5-[4-[(4R)-1,3-dioxolan-4-yl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-6-(hydroxymethyl)-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;2-[5-[4-[(4R)-1,3-dioxolan-4-yl]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 161043465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).