2-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

C26H28ClN3O6S — CID 135594128

About 2-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

2-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 135594128) has the molecular formula C26H28ClN3O6S and a molecular weight of 546.05 g/mol. Its IUPAC name is 2-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
• PubChem CID: 135594128
• Molecular Formula: C26H28ClN3O6S
• Molecular Weight: 546.05 g/mol
• Exact Mass: 545.14
• IUPAC Name: 2-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
• SMILES: COc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Sc3nc4[nH]ccc4c(=O)[nH]3)C(=O)O2)cc1Cl
• InChI: InChI=1S/C26H28ClN3O6S/c1-34-19-12-20(35-2)17(27)11-14(19)7-9-26(15-5-3-4-6-15)13-18(31)21(24(33)36-26)37-25-29-22-16(8-10-28-22)23(32)30-25/h8,10-12,15,31H,3-7,9,13H2,1-2H3,(H2,28,29,30,32)
• InChIKey: XILUNUDFSFPYGI-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 126.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.05
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (CID 135594128) is 2-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is COc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Sc3nc4[nH]ccc4c(=O)[nH]3)C(=O)O2)cc1Cl.

What is the InChIKey of 2-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?

The InChIKey is XILUNUDFSFPYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O6S/c1-34-19-12-20(35-2)17(27)11-14(19)7-9-26(15-5-3-4-6-15)13-18(31)21(24(33)36-26)37-25-29-22-16(8-10-28-22)23(32)30-25/h8,10-12,15,31H,3-7,9,13H2,1-2H3,(H2,28,29,30,32).

What are the key properties of 2-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?

2-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 546.05 g/mol, XLogP of 5.29, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-6-oxo-3H-pyran-5-yl]sulfanyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135594128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).