4-chloro-2-[[8-[[6-(3-methoxy-3-oxopropyl)-5-methyl-2-pyridinyl]amino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid

C27H26ClN7O6 — CID 129249331

About 4-chloro-2-[[8-[[6-(3-methoxy-3-oxopropyl)-5-methyl-2-pyridinyl]amino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid

4-chloro-2-[[8-[[6-(3-methoxy-3-oxopropyl)-5-methyl-2-pyridinyl]amino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid (PubChem CID 129249331) has the molecular formula C27H26ClN7O6 and a molecular weight of 580.00 g/mol. Its IUPAC name is 4-chloro-2-[[8-[[6-(3-methoxy-3-oxopropyl)-5-methyl-2-pyridinyl]amino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-chloro-2-[[8-[[6-(3-methoxy-3-oxopropyl)-5-methyl-2-pyridinyl]amino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid
• PubChem CID: 129249331
• Molecular Formula: C27H26ClN7O6
• Molecular Weight: 580.00 g/mol
• Exact Mass: 579.16
• IUPAC Name: 4-chloro-2-[[8-[[6-(3-methoxy-3-oxopropyl)-5-methyl-2-pyridinyl]amino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid
• SMILES: COC(=O)CCc1nc(Nc2nc3c(c(=O)n(Cc4cc5c(Cl)cccc5n4C(=O)O)c(=O)n3C)n2C)ccc1C
• InChI: InChI=1S/C27H26ClN7O6/c1-14-8-10-20(29-18(14)9-11-21(36)41-4)30-25-31-23-22(32(25)2)24(37)34(26(38)33(23)3)13-15-12-16-17(28)6-5-7-19(16)35(15)27(39)40/h5-8,10,12H,9,11,13H2,1-4H3,(H,39,40)(H,29,30,31)
• InChIKey: SDIMCJVSSQXOTH-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 155.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.00
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[8-[[6-(3-methoxy-3-oxopropyl)-5-methyl-2-pyridinyl]amino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid?

The IUPAC name of 4-chloro-2-[[8-[[6-(3-methoxy-3-oxopropyl)-5-methyl-2-pyridinyl]amino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid (CID 129249331) is 4-chloro-2-[[8-[[6-(3-methoxy-3-oxopropyl)-5-methyl-2-pyridinyl]amino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid.

What is the SMILES notation for 4-chloro-2-[[8-[[6-(3-methoxy-3-oxopropyl)-5-methyl-2-pyridinyl]amino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid?

The canonical SMILES for 4-chloro-2-[[8-[[6-(3-methoxy-3-oxopropyl)-5-methyl-2-pyridinyl]amino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid is COC(=O)CCc1nc(Nc2nc3c(c(=O)n(Cc4cc5c(Cl)cccc5n4C(=O)O)c(=O)n3C)n2C)ccc1C.

What is the InChIKey of 4-chloro-2-[[8-[[6-(3-methoxy-3-oxopropyl)-5-methyl-2-pyridinyl]amino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid?

The InChIKey is SDIMCJVSSQXOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN7O6/c1-14-8-10-20(29-18(14)9-11-21(36)41-4)30-25-31-23-22(32(25)2)24(37)34(26(38)33(23)3)13-15-12-16-17(28)6-5-7-19(16)35(15)27(39)40/h5-8,10,12H,9,11,13H2,1-4H3,(H,39,40)(H,29,30,31).

What are the key properties of 4-chloro-2-[[8-[[6-(3-methoxy-3-oxopropyl)-5-methyl-2-pyridinyl]amino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid?

4-chloro-2-[[8-[[6-(3-methoxy-3-oxopropyl)-5-methyl-2-pyridinyl]amino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid has a molecular weight of 580.00 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-[[8-[[6-(3-methoxy-3-oxopropyl)-5-methyl-2-pyridinyl]amino]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid is sourced from PubChem (CID 129249331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).