3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-pyrimidin-5-ylpyridine-4-carboxamide

C27H20N8O — CID 122689236

IUPAC3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-pyrimidin-5-ylpyridine-4-carboxamide
SMILESCn1ccc2ccc(-c3cc(Nc4cnccc4C(=O)Nc4cncnc4)cc4nccnc34)cc21
InChIInChI=1S/C27H20N8O/c1-35-9-5-17-2-3-18(10-25(17)35)22-11-19(12-23-26(22)32-8-7-31-23)33-24-15-28-6-4-21(24)27(36)34-20-13-29-16-30-14-20/h2-16,33H,1H3,(H,34,36)
InChIKeyVODZTUQHGMHXRJ-UHFFFAOYSA-N
MW472.51 g/mol
LogP4.97
Rot. Bonds5

About 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-pyrimidin-5-ylpyridine-4-carboxamide

3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-pyrimidin-5-ylpyridine-4-carboxamide (PubChem CID 122689236) has the molecular formula C27H20N8O and a molecular weight of 472.51 g/mol. Its IUPAC name is 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-pyrimidin-5-ylpyridine-4-carboxamide.

Molecular Properties

Compound Name3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-pyrimidin-5-ylpyridine-4-carboxamide
PubChem CID122689236
Molecular FormulaC27H20N8O
Molecular Weight472.51 g/mol
Exact Mass472.18
IUPAC Name3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-pyrimidin-5-ylpyridine-4-carboxamide
SMILESCn1ccc2ccc(-c3cc(Nc4cnccc4C(=O)Nc4cncnc4)cc4nccnc34)cc21
InChIInChI=1S/C27H20N8O/c1-35-9-5-17-2-3-18(10-25(17)35)22-11-19(12-23-26(22)32-8-7-31-23)33-24-15-28-6-4-21(24)27(36)34-20-13-29-16-30-14-20/h2-16,33H,1H3,(H,34,36)
InChIKeyVODZTUQHGMHXRJ-UHFFFAOYSA-N
XLogP4.97
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-pyrimidin-5-ylpyridine-4-carboxamide?
The IUPAC name of 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-pyrimidin-5-ylpyridine-4-carboxamide (CID 122689236) is 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-pyrimidin-5-ylpyridine-4-carboxamide.
What is the SMILES notation for 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-pyrimidin-5-ylpyridine-4-carboxamide?
The canonical SMILES for 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-pyrimidin-5-ylpyridine-4-carboxamide is Cn1ccc2ccc(-c3cc(Nc4cnccc4C(=O)Nc4cncnc4)cc4nccnc34)cc21.
What is the InChIKey of 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-pyrimidin-5-ylpyridine-4-carboxamide?
The InChIKey is VODZTUQHGMHXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N8O/c1-35-9-5-17-2-3-18(10-25(17)35)22-11-19(12-23-26(22)32-8-7-31-23)33-24-15-28-6-4-21(24)27(36)34-20-13-29-16-30-14-20/h2-16,33H,1H3,(H,34,36).
What are the key properties of 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-pyrimidin-5-ylpyridine-4-carboxamide?
3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-pyrimidin-5-ylpyridine-4-carboxamide has a molecular weight of 472.51 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-pyrimidin-5-ylpyridine-4-carboxamide is sourced from PubChem (CID 122689236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).