2-[3-[2-(dimethylamino)ethyl]phenoxy]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]acetamide

C26H30N6O3 — CID 24739648

IUPAC2-[3-[2-(dimethylamino)ethyl]phenoxy]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]acetamide
SMILESCc1cc(C)n(-c2cc(NC(=O)COc3cccc(CCN(C)C)c3)nc(-c3ccc(C)o3)n2)n1
InChIInChI=1S/C26H30N6O3/c1-17-13-18(2)32(30-17)24-15-23(28-26(29-24)22-10-9-19(3)35-22)27-25(33)16-34-21-8-6-7-20(14-21)11-12-31(4)5/h6-10,13-15H,11-12,16H2,1-5H3,(H,27,28,29,33)
InChIKeyBIBQUPCUOFIXEG-UHFFFAOYSA-N
MW474.57 g/mol
LogP3.97
Rot. Bonds9

About 2-[3-[2-(dimethylamino)ethyl]phenoxy]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]acetamide

2-[3-[2-(dimethylamino)ethyl]phenoxy]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]acetamide (PubChem CID 24739648) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is 2-[3-[2-(dimethylamino)ethyl]phenoxy]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]acetamide.

Molecular Properties

Compound Name2-[3-[2-(dimethylamino)ethyl]phenoxy]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]acetamide
PubChem CID24739648
Molecular FormulaC26H30N6O3
Molecular Weight474.57 g/mol
Exact Mass474.24
IUPAC Name2-[3-[2-(dimethylamino)ethyl]phenoxy]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]acetamide
SMILESCc1cc(C)n(-c2cc(NC(=O)COc3cccc(CCN(C)C)c3)nc(-c3ccc(C)o3)n2)n1
InChIInChI=1S/C26H30N6O3/c1-17-13-18(2)32(30-17)24-15-23(28-26(29-24)22-10-9-19(3)35-22)27-25(33)16-34-21-8-6-7-20(14-21)11-12-31(4)5/h6-10,13-15H,11-12,16H2,1-5H3,(H,27,28,29,33)
InChIKeyBIBQUPCUOFIXEG-UHFFFAOYSA-N
XLogP3.97
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(dimethylamino)ethyl]phenoxy]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]acetamide?
The IUPAC name of 2-[3-[2-(dimethylamino)ethyl]phenoxy]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]acetamide (CID 24739648) is 2-[3-[2-(dimethylamino)ethyl]phenoxy]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]acetamide.
What is the SMILES notation for 2-[3-[2-(dimethylamino)ethyl]phenoxy]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]acetamide?
The canonical SMILES for 2-[3-[2-(dimethylamino)ethyl]phenoxy]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]acetamide is Cc1cc(C)n(-c2cc(NC(=O)COc3cccc(CCN(C)C)c3)nc(-c3ccc(C)o3)n2)n1.
What is the InChIKey of 2-[3-[2-(dimethylamino)ethyl]phenoxy]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]acetamide?
The InChIKey is BIBQUPCUOFIXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3/c1-17-13-18(2)32(30-17)24-15-23(28-26(29-24)22-10-9-19(3)35-22)27-25(33)16-34-21-8-6-7-20(14-21)11-12-31(4)5/h6-10,13-15H,11-12,16H2,1-5H3,(H,27,28,29,33).
What are the key properties of 2-[3-[2-(dimethylamino)ethyl]phenoxy]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]acetamide?
2-[3-[2-(dimethylamino)ethyl]phenoxy]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]acetamide has a molecular weight of 474.57 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(dimethylamino)ethyl]phenoxy]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]acetamide is sourced from PubChem (CID 24739648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).