3-[1-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]benzamide

C27H29N5O2 — CID 141482479

IUPAC3-[1-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]benzamide
SMILESCc1ccc(CNC(=O)c2cccc(C(C)Oc3ccnc(Nc4cn(C)nc4C)c3)c2)cc1
InChIInChI=1S/C27H29N5O2/c1-18-8-10-21(11-9-18)16-29-27(33)23-7-5-6-22(14-23)20(3)34-24-12-13-28-26(15-24)30-25-17-32(4)31-19(25)2/h5-15,17,20H,16H2,1-4H3,(H,28,30)(H,29,33)
InChIKeyZDUQTZMNDUWBNJ-UHFFFAOYSA-N
MW455.56 g/mol
LogP5.25
Rot. Bonds8

About 3-[1-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]benzamide

3-[1-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]benzamide (PubChem CID 141482479) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 3-[1-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]benzamide.

Molecular Properties

Compound Name3-[1-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]benzamide
PubChem CID141482479
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name3-[1-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]benzamide
SMILESCc1ccc(CNC(=O)c2cccc(C(C)Oc3ccnc(Nc4cn(C)nc4C)c3)c2)cc1
InChIInChI=1S/C27H29N5O2/c1-18-8-10-21(11-9-18)16-29-27(33)23-7-5-6-22(14-23)20(3)34-24-12-13-28-26(15-24)30-25-17-32(4)31-19(25)2/h5-15,17,20H,16H2,1-4H3,(H,28,30)(H,29,33)
InChIKeyZDUQTZMNDUWBNJ-UHFFFAOYSA-N
XLogP5.25
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]benzamide?
The IUPAC name of 3-[1-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]benzamide (CID 141482479) is 3-[1-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]benzamide.
What is the SMILES notation for 3-[1-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]benzamide?
The canonical SMILES for 3-[1-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]benzamide is Cc1ccc(CNC(=O)c2cccc(C(C)Oc3ccnc(Nc4cn(C)nc4C)c3)c2)cc1.
What is the InChIKey of 3-[1-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]benzamide?
The InChIKey is ZDUQTZMNDUWBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-18-8-10-21(11-9-18)16-29-27(33)23-7-5-6-22(14-23)20(3)34-24-12-13-28-26(15-24)30-25-17-32(4)31-19(25)2/h5-15,17,20H,16H2,1-4H3,(H,28,30)(H,29,33).
What are the key properties of 3-[1-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]benzamide?
3-[1-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]benzamide has a molecular weight of 455.56 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[2-[(1,3-dimethylpyrazol-4-yl)amino]-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]benzamide is sourced from PubChem (CID 141482479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).