3-[(5-amino-1H-imidazo[4,5-b]pyridin-7-yl)sulfanyl]-6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione

C26H29ClN4O5S — CID 91460580

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

3-[(5-amino-1H-imidazo[4,5-b]pyridin-7-yl)sulfanyl]-6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione (PubChem CID 91460580) has the molecular formula C26H29ClN4O5S and a molecular weight of 545.06 g/mol. Its IUPAC name is 3-[(5-amino-1H-imidazo[4,5-b]pyridin-7-yl)sulfanyl]-6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione.

Molecular Properties

• Compound Name: 3-[(5-amino-1H-imidazo[4,5-b]pyridin-7-yl)sulfanyl]-6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione
• PubChem CID: 91460580
• Molecular Formula: C26H29ClN4O5S
• Molecular Weight: 545.06 g/mol
• Exact Mass: 544.15
• IUPAC Name: 3-[(5-amino-1H-imidazo[4,5-b]pyridin-7-yl)sulfanyl]-6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione
• 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/h9-11,13,15,23H,3-8,12H2,1-2H3,(H3,28,29,30,31)
• InChIKey: AYONDHGDNLTXLS-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 129.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.06
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[(5-amino-1H-imidazo[4,5-b]pyridin-7-yl)sulfanyl]-6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione (CID 91460580) is 3-[(5-amino-1H-imidazo[4,5-b]pyridin-7-yl)sulfanyl]-6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione.

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

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

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

The InChIKey is AYONDHGDNLTXLS-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/h9-11,13,15,23H,3-8,12H2,1-2H3,(H3,28,29,30,31).

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

3-[(5-amino-1H-imidazo[4,5-b]pyridin-7-yl)sulfanyl]-6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione has a molecular weight of 545.06 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-amino-1H-imidazo[4,5-b]pyridin-7-yl)sulfanyl]-6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyloxane-2,4-dione is sourced from PubChem (CID 91460580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).