4-[5-chloro-2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N-(2-methoxyethyl)-6-methyl-1,3,5-triazin-2-amine

C18H19ClFN7O2 — CID 59548199

IUPAC4-[5-chloro-2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N-(2-methoxyethyl)-6-methyl-1,3,5-triazin-2-amine
SMILESCOCCNc1nc(C)nc(-c2cc(Cl)cnc2Nc2cnc(OC)c(F)c2)n1
InChIInChI=1S/C18H19ClFN7O2/c1-10-24-16(27-18(25-10)21-4-5-28-2)13-6-11(19)8-22-15(13)26-12-7-14(20)17(29-3)23-9-12/h6-9H,4-5H2,1-3H3,(H,22,26)(H,21,24,25,27)
InChIKeyLLFCKKXBQBGHPL-UHFFFAOYSA-N
MW419.85 g/mol
LogP3.24
Rot. Bonds8

About 4-[5-chloro-2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N-(2-methoxyethyl)-6-methyl-1,3,5-triazin-2-amine

4-[5-chloro-2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N-(2-methoxyethyl)-6-methyl-1,3,5-triazin-2-amine (PubChem CID 59548199) has the molecular formula C18H19ClFN7O2 and a molecular weight of 419.85 g/mol. Its IUPAC name is 4-[5-chloro-2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N-(2-methoxyethyl)-6-methyl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[5-chloro-2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N-(2-methoxyethyl)-6-methyl-1,3,5-triazin-2-amine
PubChem CID59548199
Molecular FormulaC18H19ClFN7O2
Molecular Weight419.85 g/mol
Exact Mass419.13
IUPAC Name4-[5-chloro-2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N-(2-methoxyethyl)-6-methyl-1,3,5-triazin-2-amine
SMILESCOCCNc1nc(C)nc(-c2cc(Cl)cnc2Nc2cnc(OC)c(F)c2)n1
InChIInChI=1S/C18H19ClFN7O2/c1-10-24-16(27-18(25-10)21-4-5-28-2)13-6-11(19)8-22-15(13)26-12-7-14(20)17(29-3)23-9-12/h6-9H,4-5H2,1-3H3,(H,22,26)(H,21,24,25,27)
InChIKeyLLFCKKXBQBGHPL-UHFFFAOYSA-N
XLogP3.24
TPSA106.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.85
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N-(2-methoxyethyl)-6-methyl-1,3,5-triazin-2-amine?
The IUPAC name of 4-[5-chloro-2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N-(2-methoxyethyl)-6-methyl-1,3,5-triazin-2-amine (CID 59548199) is 4-[5-chloro-2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N-(2-methoxyethyl)-6-methyl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[5-chloro-2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N-(2-methoxyethyl)-6-methyl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[5-chloro-2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N-(2-methoxyethyl)-6-methyl-1,3,5-triazin-2-amine is COCCNc1nc(C)nc(-c2cc(Cl)cnc2Nc2cnc(OC)c(F)c2)n1.
What is the InChIKey of 4-[5-chloro-2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N-(2-methoxyethyl)-6-methyl-1,3,5-triazin-2-amine?
The InChIKey is LLFCKKXBQBGHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN7O2/c1-10-24-16(27-18(25-10)21-4-5-28-2)13-6-11(19)8-22-15(13)26-12-7-14(20)17(29-3)23-9-12/h6-9H,4-5H2,1-3H3,(H,22,26)(H,21,24,25,27).
What are the key properties of 4-[5-chloro-2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N-(2-methoxyethyl)-6-methyl-1,3,5-triazin-2-amine?
4-[5-chloro-2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N-(2-methoxyethyl)-6-methyl-1,3,5-triazin-2-amine has a molecular weight of 419.85 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-N-(2-methoxyethyl)-6-methyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 59548199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).