2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(2-fluoro-6-methylphenyl)pyridine-3-carboxamide

C23H27FN8O — CID 71234216

IUPAC2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(2-fluoro-6-methylphenyl)pyridine-3-carboxamide
SMILESCCc1nc(Nc2ncccc2C(=O)Nc2c(C)cccc2F)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C23H27FN8O/c1-4-18-26-22(30-23(27-18)32-13-11-31(3)12-14-32)29-20-16(8-6-10-25-20)21(33)28-19-15(2)7-5-9-17(19)24/h5-10H,4,11-14H2,1-3H3,(H,28,33)(H,25,26,27,29,30)
InChIKeyWZTSQNKTVHBENQ-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.02
Rot. Bonds6

About 2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(2-fluoro-6-methylphenyl)pyridine-3-carboxamide

2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(2-fluoro-6-methylphenyl)pyridine-3-carboxamide (PubChem CID 71234216) has the molecular formula C23H27FN8O and a molecular weight of 450.52 g/mol. Its IUPAC name is 2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(2-fluoro-6-methylphenyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(2-fluoro-6-methylphenyl)pyridine-3-carboxamide
PubChem CID71234216
Molecular FormulaC23H27FN8O
Molecular Weight450.52 g/mol
Exact Mass450.23
IUPAC Name2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(2-fluoro-6-methylphenyl)pyridine-3-carboxamide
SMILESCCc1nc(Nc2ncccc2C(=O)Nc2c(C)cccc2F)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C23H27FN8O/c1-4-18-26-22(30-23(27-18)32-13-11-31(3)12-14-32)29-20-16(8-6-10-25-20)21(33)28-19-15(2)7-5-9-17(19)24/h5-10H,4,11-14H2,1-3H3,(H,28,33)(H,25,26,27,29,30)
InChIKeyWZTSQNKTVHBENQ-UHFFFAOYSA-N
XLogP3.02
TPSA99.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(2-fluoro-6-methylphenyl)pyridine-3-carboxamide?
The IUPAC name of 2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(2-fluoro-6-methylphenyl)pyridine-3-carboxamide (CID 71234216) is 2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(2-fluoro-6-methylphenyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(2-fluoro-6-methylphenyl)pyridine-3-carboxamide?
The canonical SMILES for 2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(2-fluoro-6-methylphenyl)pyridine-3-carboxamide is CCc1nc(Nc2ncccc2C(=O)Nc2c(C)cccc2F)nc(N2CCN(C)CC2)n1.
What is the InChIKey of 2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(2-fluoro-6-methylphenyl)pyridine-3-carboxamide?
The InChIKey is WZTSQNKTVHBENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN8O/c1-4-18-26-22(30-23(27-18)32-13-11-31(3)12-14-32)29-20-16(8-6-10-25-20)21(33)28-19-15(2)7-5-9-17(19)24/h5-10H,4,11-14H2,1-3H3,(H,28,33)(H,25,26,27,29,30).
What are the key properties of 2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(2-fluoro-6-methylphenyl)pyridine-3-carboxamide?
2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(2-fluoro-6-methylphenyl)pyridine-3-carboxamide has a molecular weight of 450.52 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(2-fluoro-6-methylphenyl)pyridine-3-carboxamide is sourced from PubChem (CID 71234216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).