8-chloro-6-[2-methyl-5-(methylamino)phenyl]-N-(6-methyl-3-pyridinyl)pyrido[3,4-d]pyrimidin-2-amine

C21H19ClN6 — CID 166658139

About 8-chloro-6-[2-methyl-5-(methylamino)phenyl]-N-(6-methyl-3-pyridinyl)pyrido[3,4-d]pyrimidin-2-amine

8-chloro-6-[2-methyl-5-(methylamino)phenyl]-N-(6-methyl-3-pyridinyl)pyrido[3,4-d]pyrimidin-2-amine (PubChem CID 166658139) has the molecular formula C21H19ClN6 and a molecular weight of 390.88 g/mol. Its IUPAC name is 8-chloro-6-[2-methyl-5-(methylamino)phenyl]-N-(6-methyl-3-pyridinyl)pyrido[3,4-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 8-chloro-6-[2-methyl-5-(methylamino)phenyl]-N-(6-methyl-3-pyridinyl)pyrido[3,4-d]pyrimidin-2-amine
• PubChem CID: 166658139
• Molecular Formula: C21H19ClN6
• Molecular Weight: 390.88 g/mol
• Exact Mass: 390.14
• IUPAC Name: 8-chloro-6-[2-methyl-5-(methylamino)phenyl]-N-(6-methyl-3-pyridinyl)pyrido[3,4-d]pyrimidin-2-amine
• SMILES: CNc1ccc(C)c(-c2cc3cnc(Nc4ccc(C)nc4)nc3c(Cl)n2)c1
• InChI: InChI=1S/C21H19ClN6/c1-12-4-6-15(23-3)9-17(12)18-8-14-10-25-21(28-19(14)20(22)27-18)26-16-7-5-13(2)24-11-16/h4-11,23H,1-3H3,(H,25,26,28)
• InChIKey: OYASMGADZKYALO-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 75.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.88
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[2-methyl-5-(methylamino)phenyl]-N-(6-methyl-3-pyridinyl)pyrido[3,4-d]pyrimidin-2-amine?

The IUPAC name of 8-chloro-6-[2-methyl-5-(methylamino)phenyl]-N-(6-methyl-3-pyridinyl)pyrido[3,4-d]pyrimidin-2-amine (CID 166658139) is 8-chloro-6-[2-methyl-5-(methylamino)phenyl]-N-(6-methyl-3-pyridinyl)pyrido[3,4-d]pyrimidin-2-amine.

What is the SMILES notation for 8-chloro-6-[2-methyl-5-(methylamino)phenyl]-N-(6-methyl-3-pyridinyl)pyrido[3,4-d]pyrimidin-2-amine?

The canonical SMILES for 8-chloro-6-[2-methyl-5-(methylamino)phenyl]-N-(6-methyl-3-pyridinyl)pyrido[3,4-d]pyrimidin-2-amine is CNc1ccc(C)c(-c2cc3cnc(Nc4ccc(C)nc4)nc3c(Cl)n2)c1.

What is the InChIKey of 8-chloro-6-[2-methyl-5-(methylamino)phenyl]-N-(6-methyl-3-pyridinyl)pyrido[3,4-d]pyrimidin-2-amine?

The InChIKey is OYASMGADZKYALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6/c1-12-4-6-15(23-3)9-17(12)18-8-14-10-25-21(28-19(14)20(22)27-18)26-16-7-5-13(2)24-11-16/h4-11,23H,1-3H3,(H,25,26,28).

What are the key properties of 8-chloro-6-[2-methyl-5-(methylamino)phenyl]-N-(6-methyl-3-pyridinyl)pyrido[3,4-d]pyrimidin-2-amine?

8-chloro-6-[2-methyl-5-(methylamino)phenyl]-N-(6-methyl-3-pyridinyl)pyrido[3,4-d]pyrimidin-2-amine has a molecular weight of 390.88 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-[2-methyl-5-(methylamino)phenyl]-N-(6-methyl-3-pyridinyl)pyrido[3,4-d]pyrimidin-2-amine is sourced from PubChem (CID 166658139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).