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

C28H22N8O — CID 122690737

IUPAC3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(pyrimidin-5-ylmethyl)pyridine-4-carboxamide
SMILESCn1ccc2ccc(-c3cc(Nc4cnccc4C(=O)NCc4cncnc4)cc4nccnc34)cc21
InChIInChI=1S/C28H22N8O/c1-36-9-5-19-2-3-20(10-26(19)36)23-11-21(12-24-27(23)33-8-7-32-24)35-25-16-29-6-4-22(25)28(37)34-15-18-13-30-17-31-14-18/h2-14,16-17,35H,15H2,1H3,(H,34,37)
InChIKeySURIKUMMRFLONX-UHFFFAOYSA-N
MW486.54 g/mol
LogP4.65
Rot. Bonds6

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

3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(pyrimidin-5-ylmethyl)pyridine-4-carboxamide (PubChem CID 122690737) has the molecular formula C28H22N8O and a molecular weight of 486.54 g/mol. Its IUPAC name is 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(pyrimidin-5-ylmethyl)pyridine-4-carboxamide.

Molecular Properties

Compound Name3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(pyrimidin-5-ylmethyl)pyridine-4-carboxamide
PubChem CID122690737
Molecular FormulaC28H22N8O
Molecular Weight486.54 g/mol
Exact Mass486.19
IUPAC Name3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(pyrimidin-5-ylmethyl)pyridine-4-carboxamide
SMILESCn1ccc2ccc(-c3cc(Nc4cnccc4C(=O)NCc4cncnc4)cc4nccnc34)cc21
InChIInChI=1S/C28H22N8O/c1-36-9-5-19-2-3-20(10-26(19)36)23-11-21(12-24-27(23)33-8-7-32-24)35-25-16-29-6-4-22(25)28(37)34-15-18-13-30-17-31-14-18/h2-14,16-17,35H,15H2,1H3,(H,34,37)
InChIKeySURIKUMMRFLONX-UHFFFAOYSA-N
XLogP4.65
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(pyrimidin-5-ylmethyl)pyridine-4-carboxamide?
The IUPAC name of 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(pyrimidin-5-ylmethyl)pyridine-4-carboxamide (CID 122690737) is 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(pyrimidin-5-ylmethyl)pyridine-4-carboxamide.
What is the SMILES notation for 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(pyrimidin-5-ylmethyl)pyridine-4-carboxamide?
The canonical SMILES for 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(pyrimidin-5-ylmethyl)pyridine-4-carboxamide is Cn1ccc2ccc(-c3cc(Nc4cnccc4C(=O)NCc4cncnc4)cc4nccnc34)cc21.
What is the InChIKey of 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(pyrimidin-5-ylmethyl)pyridine-4-carboxamide?
The InChIKey is SURIKUMMRFLONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N8O/c1-36-9-5-19-2-3-20(10-26(19)36)23-11-21(12-24-27(23)33-8-7-32-24)35-25-16-29-6-4-22(25)28(37)34-15-18-13-30-17-31-14-18/h2-14,16-17,35H,15H2,1H3,(H,34,37).
What are the key properties of 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(pyrimidin-5-ylmethyl)pyridine-4-carboxamide?
3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(pyrimidin-5-ylmethyl)pyridine-4-carboxamide has a molecular weight of 486.54 g/mol, XLogP of 4.65, 6 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-ylmethyl)pyridine-4-carboxamide is sourced from PubChem (CID 122690737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).