8-(1-methylindol-6-yl)-N-[(5-pyrimidin-5-yl-3-pyridinyl)methyl]quinoxalin-6-amine

C27H21N7 — CID 122689414

About 8-(1-methylindol-6-yl)-N-[(5-pyrimidin-5-yl-3-pyridinyl)methyl]quinoxalin-6-amine

8-(1-methylindol-6-yl)-N-[(5-pyrimidin-5-yl-3-pyridinyl)methyl]quinoxalin-6-amine (PubChem CID 122689414) has the molecular formula C27H21N7 and a molecular weight of 443.51 g/mol. Its IUPAC name is 8-(1-methylindol-6-yl)-N-[(5-pyrimidin-5-yl-3-pyridinyl)methyl]quinoxalin-6-amine.

Molecular Properties

• Compound Name: 8-(1-methylindol-6-yl)-N-[(5-pyrimidin-5-yl-3-pyridinyl)methyl]quinoxalin-6-amine
• PubChem CID: 122689414
• Molecular Formula: C27H21N7
• Molecular Weight: 443.51 g/mol
• Exact Mass: 443.19
• IUPAC Name: 8-(1-methylindol-6-yl)-N-[(5-pyrimidin-5-yl-3-pyridinyl)methyl]quinoxalin-6-amine
• SMILES: Cn1ccc2ccc(-c3cc(NCc4cncc(-c5cncnc5)c4)cc4nccnc34)cc21
• InChI: InChI=1S/C27H21N7/c1-34-7-4-19-2-3-20(9-26(19)34)24-10-23(11-25-27(24)32-6-5-31-25)33-13-18-8-21(14-28-12-18)22-15-29-17-30-16-22/h2-12,14-17,33H,13H2,1H3
• InChIKey: UMNCRIMBDHNYBZ-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 81.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.51
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(1-methylindol-6-yl)-N-[(5-pyrimidin-5-yl-3-pyridinyl)methyl]quinoxalin-6-amine?

The IUPAC name of 8-(1-methylindol-6-yl)-N-[(5-pyrimidin-5-yl-3-pyridinyl)methyl]quinoxalin-6-amine (CID 122689414) is 8-(1-methylindol-6-yl)-N-[(5-pyrimidin-5-yl-3-pyridinyl)methyl]quinoxalin-6-amine.

What is the SMILES notation for 8-(1-methylindol-6-yl)-N-[(5-pyrimidin-5-yl-3-pyridinyl)methyl]quinoxalin-6-amine?

The canonical SMILES for 8-(1-methylindol-6-yl)-N-[(5-pyrimidin-5-yl-3-pyridinyl)methyl]quinoxalin-6-amine is Cn1ccc2ccc(-c3cc(NCc4cncc(-c5cncnc5)c4)cc4nccnc34)cc21.

What is the InChIKey of 8-(1-methylindol-6-yl)-N-[(5-pyrimidin-5-yl-3-pyridinyl)methyl]quinoxalin-6-amine?

The InChIKey is UMNCRIMBDHNYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N7/c1-34-7-4-19-2-3-20(9-26(19)34)24-10-23(11-25-27(24)32-6-5-31-25)33-13-18-8-21(14-28-12-18)22-15-29-17-30-16-22/h2-12,14-17,33H,13H2,1H3.

What are the key properties of 8-(1-methylindol-6-yl)-N-[(5-pyrimidin-5-yl-3-pyridinyl)methyl]quinoxalin-6-amine?

8-(1-methylindol-6-yl)-N-[(5-pyrimidin-5-yl-3-pyridinyl)methyl]quinoxalin-6-amine has a molecular weight of 443.51 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(1-methylindol-6-yl)-N-[(5-pyrimidin-5-yl-3-pyridinyl)methyl]quinoxalin-6-amine is sourced from PubChem (CID 122689414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).