3-[[3-(2-ethylpyrimidin-4-yl)-5-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]-4-methyl-N-(3-propan-2-ylphenyl)benzamide

C33H38N6O2 — CID 58396471

IUPAC3-[[3-(2-ethylpyrimidin-4-yl)-5-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]-4-methyl-N-(3-propan-2-ylphenyl)benzamide
SMILESCCc1nccc(-c2cc(N3CCN(C)CC3)cnc2Oc2cc(C(=O)Nc3cccc(C(C)C)c3)ccc2C)n1
InChIInChI=1S/C33H38N6O2/c1-6-31-34-13-12-29(37-31)28-20-27(39-16-14-38(5)15-17-39)21-35-33(28)41-30-19-25(11-10-23(30)4)32(40)36-26-9-7-8-24(18-26)22(2)3/h7-13,18-22H,6,14-17H2,1-5H3,(H,36,40)
InChIKeyHOGBPGLXILPJIK-UHFFFAOYSA-N
MW550.71 g/mol
LogP6.33
Rot. Bonds8

About 3-[[3-(2-ethylpyrimidin-4-yl)-5-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]-4-methyl-N-(3-propan-2-ylphenyl)benzamide

3-[[3-(2-ethylpyrimidin-4-yl)-5-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]-4-methyl-N-(3-propan-2-ylphenyl)benzamide (PubChem CID 58396471) has the molecular formula C33H38N6O2 and a molecular weight of 550.71 g/mol. Its IUPAC name is 3-[[3-(2-ethylpyrimidin-4-yl)-5-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]-4-methyl-N-(3-propan-2-ylphenyl)benzamide.

Molecular Properties

Compound Name3-[[3-(2-ethylpyrimidin-4-yl)-5-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]-4-methyl-N-(3-propan-2-ylphenyl)benzamide
PubChem CID58396471
Molecular FormulaC33H38N6O2
Molecular Weight550.71 g/mol
Exact Mass550.31
IUPAC Name3-[[3-(2-ethylpyrimidin-4-yl)-5-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]-4-methyl-N-(3-propan-2-ylphenyl)benzamide
SMILESCCc1nccc(-c2cc(N3CCN(C)CC3)cnc2Oc2cc(C(=O)Nc3cccc(C(C)C)c3)ccc2C)n1
InChIInChI=1S/C33H38N6O2/c1-6-31-34-13-12-29(37-31)28-20-27(39-16-14-38(5)15-17-39)21-35-33(28)41-30-19-25(11-10-23(30)4)32(40)36-26-9-7-8-24(18-26)22(2)3/h7-13,18-22H,6,14-17H2,1-5H3,(H,36,40)
InChIKeyHOGBPGLXILPJIK-UHFFFAOYSA-N
XLogP6.33
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.71
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-ethylpyrimidin-4-yl)-5-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]-4-methyl-N-(3-propan-2-ylphenyl)benzamide?
The IUPAC name of 3-[[3-(2-ethylpyrimidin-4-yl)-5-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]-4-methyl-N-(3-propan-2-ylphenyl)benzamide (CID 58396471) is 3-[[3-(2-ethylpyrimidin-4-yl)-5-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]-4-methyl-N-(3-propan-2-ylphenyl)benzamide.
What is the SMILES notation for 3-[[3-(2-ethylpyrimidin-4-yl)-5-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]-4-methyl-N-(3-propan-2-ylphenyl)benzamide?
The canonical SMILES for 3-[[3-(2-ethylpyrimidin-4-yl)-5-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]-4-methyl-N-(3-propan-2-ylphenyl)benzamide is CCc1nccc(-c2cc(N3CCN(C)CC3)cnc2Oc2cc(C(=O)Nc3cccc(C(C)C)c3)ccc2C)n1.
What is the InChIKey of 3-[[3-(2-ethylpyrimidin-4-yl)-5-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]-4-methyl-N-(3-propan-2-ylphenyl)benzamide?
The InChIKey is HOGBPGLXILPJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O2/c1-6-31-34-13-12-29(37-31)28-20-27(39-16-14-38(5)15-17-39)21-35-33(28)41-30-19-25(11-10-23(30)4)32(40)36-26-9-7-8-24(18-26)22(2)3/h7-13,18-22H,6,14-17H2,1-5H3,(H,36,40).
What are the key properties of 3-[[3-(2-ethylpyrimidin-4-yl)-5-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]-4-methyl-N-(3-propan-2-ylphenyl)benzamide?
3-[[3-(2-ethylpyrimidin-4-yl)-5-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]-4-methyl-N-(3-propan-2-ylphenyl)benzamide has a molecular weight of 550.71 g/mol, XLogP of 6.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-ethylpyrimidin-4-yl)-5-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]-4-methyl-N-(3-propan-2-ylphenyl)benzamide is sourced from PubChem (CID 58396471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).