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

C27H32N6O4 — CID 69262801

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

2-[4-[(dimethylamino)methyl]-3-methoxyphenoxy]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]propanamide (PubChem CID 69262801) has the molecular formula C27H32N6O4 and a molecular weight of 504.59 g/mol. Its IUPAC name is 2-[4-[(dimethylamino)methyl]-3-methoxyphenoxy]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]propanamide.

Molecular Properties

• Compound Name: 2-[4-[(dimethylamino)methyl]-3-methoxyphenoxy]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]propanamide
• PubChem CID: 69262801
• Molecular Formula: C27H32N6O4
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.25
• IUPAC Name: 2-[4-[(dimethylamino)methyl]-3-methoxyphenoxy]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]propanamide
• SMILES: COc1cc(OC(C)C(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)ccc1CN(C)C
• InChI: InChI=1S/C27H32N6O4/c1-16-12-17(2)33(31-16)25-14-24(28-26(30-25)22-11-8-18(3)36-22)29-27(34)19(4)37-21-10-9-20(15-32(5)6)23(13-21)35-7/h8-14,19H,15H2,1-7H3,(H,28,29,30,34)
• InChIKey: CUHNXSPFNGCYNR-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 107.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(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-[4-[(dimethylamino)methyl]-3-methoxyphenoxy]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]propanamide (CID 69262801) is 2-[4-[(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-[4-[(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-[4-[(dimethylamino)methyl]-3-methoxyphenoxy]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]propanamide is COc1cc(OC(C)C(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)ccc1CN(C)C.

What is the InChIKey of 2-[4-[(dimethylamino)methyl]-3-methoxyphenoxy]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]propanamide?

The InChIKey is CUHNXSPFNGCYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O4/c1-16-12-17(2)33(31-16)25-14-24(28-26(30-25)22-11-8-18(3)36-22)29-27(34)19(4)37-21-10-9-20(15-32(5)6)23(13-21)35-7/h8-14,19H,15H2,1-7H3,(H,28,29,30,34).

What are the key properties of 2-[4-[(dimethylamino)methyl]-3-methoxyphenoxy]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]propanamide?

2-[4-[(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-[4-[(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 69262801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).