2-(2-aminopyrimidin-4-yl)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyridine-4-carboxylic acid

C27H20N8O2 — CID 122690911

IUPAC2-(2-aminopyrimidin-4-yl)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyridine-4-carboxylic acid
SMILESCn1ccc2ccc(-c3cc(Nc4c(C(=O)O)ccnc4-c4ccnc(N)n4)cc4nccnc34)cc21
InChIInChI=1S/C27H20N8O2/c1-35-11-6-15-2-3-16(12-22(15)35)19-13-17(14-21-23(19)31-10-9-29-21)33-24-18(26(36)37)4-7-30-25(24)20-5-8-32-27(28)34-20/h2-14,33H,1H3,(H,36,37)(H2,28,32,34)
InChIKeyJMLLFKWYIGMUMA-UHFFFAOYSA-N
MW488.51 g/mol
LogP4.66
Rot. Bonds5

About 2-(2-aminopyrimidin-4-yl)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyridine-4-carboxylic acid

2-(2-aminopyrimidin-4-yl)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyridine-4-carboxylic acid (PubChem CID 122690911) has the molecular formula C27H20N8O2 and a molecular weight of 488.51 g/mol. Its IUPAC name is 2-(2-aminopyrimidin-4-yl)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-aminopyrimidin-4-yl)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyridine-4-carboxylic acid
PubChem CID122690911
Molecular FormulaC27H20N8O2
Molecular Weight488.51 g/mol
Exact Mass488.17
IUPAC Name2-(2-aminopyrimidin-4-yl)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyridine-4-carboxylic acid
SMILESCn1ccc2ccc(-c3cc(Nc4c(C(=O)O)ccnc4-c4ccnc(N)n4)cc4nccnc34)cc21
InChIInChI=1S/C27H20N8O2/c1-35-11-6-15-2-3-16(12-22(15)35)19-13-17(14-21-23(19)31-10-9-29-21)33-24-18(26(36)37)4-7-30-25(24)20-5-8-32-27(28)34-20/h2-14,33H,1H3,(H,36,37)(H2,28,32,34)
InChIKeyJMLLFKWYIGMUMA-UHFFFAOYSA-N
XLogP4.66
TPSA144.73 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminopyrimidin-4-yl)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyridine-4-carboxylic acid?
The IUPAC name of 2-(2-aminopyrimidin-4-yl)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyridine-4-carboxylic acid (CID 122690911) is 2-(2-aminopyrimidin-4-yl)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(2-aminopyrimidin-4-yl)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyridine-4-carboxylic acid?
The canonical SMILES for 2-(2-aminopyrimidin-4-yl)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyridine-4-carboxylic acid is Cn1ccc2ccc(-c3cc(Nc4c(C(=O)O)ccnc4-c4ccnc(N)n4)cc4nccnc34)cc21.
What is the InChIKey of 2-(2-aminopyrimidin-4-yl)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyridine-4-carboxylic acid?
The InChIKey is JMLLFKWYIGMUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N8O2/c1-35-11-6-15-2-3-16(12-22(15)35)19-13-17(14-21-23(19)31-10-9-29-21)33-24-18(26(36)37)4-7-30-25(24)20-5-8-32-27(28)34-20/h2-14,33H,1H3,(H,36,37)(H2,28,32,34).
What are the key properties of 2-(2-aminopyrimidin-4-yl)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyridine-4-carboxylic acid?
2-(2-aminopyrimidin-4-yl)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyridine-4-carboxylic acid has a molecular weight of 488.51 g/mol, XLogP of 4.66, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminopyrimidin-4-yl)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyridine-4-carboxylic acid is sourced from PubChem (CID 122690911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).