5-[(5-amino-1H-imidazo[4,5-b]pyridin-7-yl)sulfanyl]-2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one

C26H29ClN4O5S — CID 58657832

About 5-[(5-amino-1H-imidazo[4,5-b]pyridin-7-yl)sulfanyl]-2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one

5-[(5-amino-1H-imidazo[4,5-b]pyridin-7-yl)sulfanyl]-2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one (PubChem CID 58657832) has the molecular formula C26H29ClN4O5S and a molecular weight of 545.06 g/mol. Its IUPAC name is 5-[(5-amino-1H-imidazo[4,5-b]pyridin-7-yl)sulfanyl]-2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one.

Molecular Properties

• Compound Name: 5-[(5-amino-1H-imidazo[4,5-b]pyridin-7-yl)sulfanyl]-2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one
• PubChem CID: 58657832
• Molecular Formula: C26H29ClN4O5S
• Molecular Weight: 545.06 g/mol
• Exact Mass: 544.15
• IUPAC Name: 5-[(5-amino-1H-imidazo[4,5-b]pyridin-7-yl)sulfanyl]-2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one
• SMILES: COc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Sc3cc(N)nc4nc[nH]c34)C(=O)O2)cc1Cl
• InChI: InChI=1S/C26H29ClN4O5S/c1-34-18-10-19(35-2)16(27)9-14(18)7-8-26(15-5-3-4-6-15)12-17(32)23(25(33)36-26)37-20-11-21(28)31-24-22(20)29-13-30-24/h9-11,13,15,32H,3-8,12H2,1-2H3,(H3,28,29,30,31)
• InChIKey: LXCSGGFFWZLJHF-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 132.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.06
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[(5-amino-1H-imidazo[4,5-b]pyridin-7-yl)sulfanyl]-2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one?

The IUPAC name of 5-[(5-amino-1H-imidazo[4,5-b]pyridin-7-yl)sulfanyl]-2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one (CID 58657832) is 5-[(5-amino-1H-imidazo[4,5-b]pyridin-7-yl)sulfanyl]-2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one.

What is the SMILES notation for 5-[(5-amino-1H-imidazo[4,5-b]pyridin-7-yl)sulfanyl]-2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one?

The canonical SMILES for 5-[(5-amino-1H-imidazo[4,5-b]pyridin-7-yl)sulfanyl]-2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one is COc1cc(OC)c(CCC2(C3CCCC3)CC(O)=C(Sc3cc(N)nc4nc[nH]c34)C(=O)O2)cc1Cl.

What is the InChIKey of 5-[(5-amino-1H-imidazo[4,5-b]pyridin-7-yl)sulfanyl]-2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one?

The InChIKey is LXCSGGFFWZLJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O5S/c1-34-18-10-19(35-2)16(27)9-14(18)7-8-26(15-5-3-4-6-15)12-17(32)23(25(33)36-26)37-20-11-21(28)31-24-22(20)29-13-30-24/h9-11,13,15,32H,3-8,12H2,1-2H3,(H3,28,29,30,31).

What are the key properties of 5-[(5-amino-1H-imidazo[4,5-b]pyridin-7-yl)sulfanyl]-2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one?

5-[(5-amino-1H-imidazo[4,5-b]pyridin-7-yl)sulfanyl]-2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one has a molecular weight of 545.06 g/mol, XLogP of 5.58, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5-amino-1H-imidazo[4,5-b]pyridin-7-yl)sulfanyl]-2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-4-hydroxy-3H-pyran-6-one is sourced from PubChem (CID 58657832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).