2-[2-[(dimethylamino)methyl]-3-methoxyphenoxy]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]propanamide

C27H32N6O4 — CID 69262428

IUPAC2-[2-[(dimethylamino)methyl]-3-methoxyphenoxy]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]propanamide
SMILESCOc1cccc(OC(C)C(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)c1CN(C)C
InChIInChI=1S/C27H32N6O4/c1-16-13-17(2)33(31-16)25-14-24(28-26(30-25)23-12-11-18(3)36-23)29-27(34)19(4)37-22-10-8-9-21(35-7)20(22)15-32(5)6/h8-14,19H,15H2,1-7H3,(H,28,29,30,34)
InChIKeyBDJJNPDAOPSZRE-UHFFFAOYSA-N
MW504.59 g/mol
LogP4.32
Rot. Bonds9

About 2-[2-[(dimethylamino)methyl]-3-methoxyphenoxy]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]propanamide

2-[2-[(dimethylamino)methyl]-3-methoxyphenoxy]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]propanamide (PubChem CID 69262428) has the molecular formula C27H32N6O4 and a molecular weight of 504.59 g/mol. Its IUPAC name is 2-[2-[(dimethylamino)methyl]-3-methoxyphenoxy]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]propanamide.

Molecular Properties

Compound Name2-[2-[(dimethylamino)methyl]-3-methoxyphenoxy]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]propanamide
PubChem CID69262428
Molecular FormulaC27H32N6O4
Molecular Weight504.59 g/mol
Exact Mass504.25
IUPAC Name2-[2-[(dimethylamino)methyl]-3-methoxyphenoxy]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]propanamide
SMILESCOc1cccc(OC(C)C(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)c1CN(C)C
InChIInChI=1S/C27H32N6O4/c1-16-13-17(2)33(31-16)25-14-24(28-26(30-25)23-12-11-18(3)36-23)29-27(34)19(4)37-22-10-8-9-21(35-7)20(22)15-32(5)6/h8-14,19H,15H2,1-7H3,(H,28,29,30,34)
InChIKeyBDJJNPDAOPSZRE-UHFFFAOYSA-N
XLogP4.32
TPSA107.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(dimethylamino)methyl]-3-methoxyphenoxy]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]propanamide?
The IUPAC name of 2-[2-[(dimethylamino)methyl]-3-methoxyphenoxy]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]propanamide (CID 69262428) is 2-[2-[(dimethylamino)methyl]-3-methoxyphenoxy]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]propanamide.
What is the SMILES notation for 2-[2-[(dimethylamino)methyl]-3-methoxyphenoxy]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]propanamide?
The canonical SMILES for 2-[2-[(dimethylamino)methyl]-3-methoxyphenoxy]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]propanamide is COc1cccc(OC(C)C(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)c1CN(C)C.
What is the InChIKey of 2-[2-[(dimethylamino)methyl]-3-methoxyphenoxy]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]propanamide?
The InChIKey is BDJJNPDAOPSZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O4/c1-16-13-17(2)33(31-16)25-14-24(28-26(30-25)23-12-11-18(3)36-23)29-27(34)19(4)37-22-10-8-9-21(35-7)20(22)15-32(5)6/h8-14,19H,15H2,1-7H3,(H,28,29,30,34).
What are the key properties of 2-[2-[(dimethylamino)methyl]-3-methoxyphenoxy]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]propanamide?
2-[2-[(dimethylamino)methyl]-3-methoxyphenoxy]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]propanamide has a molecular weight of 504.59 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(dimethylamino)methyl]-3-methoxyphenoxy]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]propanamide is sourced from PubChem (CID 69262428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).