6-acetyl-5-ethyl-2-[5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one

C29H40N4O6S — CID 146655119

About 6-acetyl-5-ethyl-2-[5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one

6-acetyl-5-ethyl-2-[5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 146655119) has the molecular formula C29H40N4O6S and a molecular weight of 572.73 g/mol. Its IUPAC name is 6-acetyl-5-ethyl-2-[5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-acetyl-5-ethyl-2-[5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
• PubChem CID: 146655119
• Molecular Formula: C29H40N4O6S
• Molecular Weight: 572.73 g/mol
• Exact Mass: 572.27
• IUPAC Name: 6-acetyl-5-ethyl-2-[5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
• SMILES: CCCOc1ccc(S(=O)(=O)N2CCC(CCO)CC2)cc1-c1nc2c(CCC)c(C(C)=O)n(CC)c2c(=O)[nH]1
• InChI: InChI=1S/C29H40N4O6S/c1-5-8-22-25-27(33(7-3)26(22)19(4)35)29(36)31-28(30-25)23-18-21(9-10-24(23)39-17-6-2)40(37,38)32-14-11-20(12-15-32)13-16-34/h9-10,18,20,34H,5-8,11-17H2,1-4H3,(H,30,31,36)
• InChIKey: LAXAAJRAIMGSOV-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 134.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.73
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-5-ethyl-2-[5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?

The IUPAC name of 6-acetyl-5-ethyl-2-[5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one (CID 146655119) is 6-acetyl-5-ethyl-2-[5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one.

What is the SMILES notation for 6-acetyl-5-ethyl-2-[5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?

The canonical SMILES for 6-acetyl-5-ethyl-2-[5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one is CCCOc1ccc(S(=O)(=O)N2CCC(CCO)CC2)cc1-c1nc2c(CCC)c(C(C)=O)n(CC)c2c(=O)[nH]1.

What is the InChIKey of 6-acetyl-5-ethyl-2-[5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?

The InChIKey is LAXAAJRAIMGSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O6S/c1-5-8-22-25-27(33(7-3)26(22)19(4)35)29(36)31-28(30-25)23-18-21(9-10-24(23)39-17-6-2)40(37,38)32-14-11-20(12-15-32)13-16-34/h9-10,18,20,34H,5-8,11-17H2,1-4H3,(H,30,31,36).

What are the key properties of 6-acetyl-5-ethyl-2-[5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one?

6-acetyl-5-ethyl-2-[5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 572.73 g/mol, XLogP of 4.14, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-acetyl-5-ethyl-2-[5-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-2-propoxyphenyl]-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 146655119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).