3-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-4-methyl-N-[2,4,6-trideuterio-3-methyl-5-(4-methylimidazol-1-yl)phenyl]benzamide

C28H25N7O — CID 58172713

About 3-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-4-methyl-N-[2,4,6-trideuterio-3-methyl-5-(4-methylimidazol-1-yl)phenyl]benzamide

3-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-4-methyl-N-[2,4,6-trideuterio-3-methyl-5-(4-methylimidazol-1-yl)phenyl]benzamide (PubChem CID 58172713) has the molecular formula C28H25N7O and a molecular weight of 480.59 g/mol. Its IUPAC name is 3-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-4-methyl-N-[2,4,6-trideuterio-3-methyl-5-(4-methylimidazol-1-yl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-4-methyl-N-[2,4,6-trideuterio-3-methyl-5-(4-methylimidazol-1-yl)phenyl]benzamide
• PubChem CID: 58172713
• Molecular Formula: C28H25N7O
• Molecular Weight: 480.59 g/mol
• Exact Mass: 480.24
• IUPAC Name: 3-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-4-methyl-N-[2,4,6-trideuterio-3-methyl-5-(4-methylimidazol-1-yl)phenyl]benzamide
• SMILES: [2H]c1nc(Nc2cc(C(=O)Nc3c([2H])c(C)c([2H])c(-n4cnc(C)c4)c3[2H])ccc2C)nc(-c2cccnc2)c1[2H]
• InChI: InChI=1S/C28H25N7O/c1-18-11-23(14-24(12-18)35-16-20(3)31-17-35)32-27(36)21-7-6-19(2)26(13-21)34-28-30-10-8-25(33-28)22-5-4-9-29-15-22/h4-17H,1-3H3,(H,32,36)(H,30,33,34)/i8D,10D,11D,12D,14D
• InChIKey: KVTMDRDZMBVWNC-UGMNIMKLSA-N
• XLogP: 5.65
• TPSA: 97.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.59
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-4-methyl-N-[2,4,6-trideuterio-3-methyl-5-(4-methylimidazol-1-yl)phenyl]benzamide?

The IUPAC name of 3-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-4-methyl-N-[2,4,6-trideuterio-3-methyl-5-(4-methylimidazol-1-yl)phenyl]benzamide (CID 58172713) is 3-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-4-methyl-N-[2,4,6-trideuterio-3-methyl-5-(4-methylimidazol-1-yl)phenyl]benzamide.

What is the SMILES notation for 3-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-4-methyl-N-[2,4,6-trideuterio-3-methyl-5-(4-methylimidazol-1-yl)phenyl]benzamide?

The canonical SMILES for 3-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-4-methyl-N-[2,4,6-trideuterio-3-methyl-5-(4-methylimidazol-1-yl)phenyl]benzamide is [2H]c1nc(Nc2cc(C(=O)Nc3c([2H])c(C)c([2H])c(-n4cnc(C)c4)c3[2H])ccc2C)nc(-c2cccnc2)c1[2H].

What is the InChIKey of 3-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-4-methyl-N-[2,4,6-trideuterio-3-methyl-5-(4-methylimidazol-1-yl)phenyl]benzamide?

The InChIKey is KVTMDRDZMBVWNC-UGMNIMKLSA-N. The full InChI is InChI=1S/C28H25N7O/c1-18-11-23(14-24(12-18)35-16-20(3)31-17-35)32-27(36)21-7-6-19(2)26(13-21)34-28-30-10-8-25(33-28)22-5-4-9-29-15-22/h4-17H,1-3H3,(H,32,36)(H,30,33,34)/i8D,10D,11D,12D,14D.

What are the key properties of 3-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-4-methyl-N-[2,4,6-trideuterio-3-methyl-5-(4-methylimidazol-1-yl)phenyl]benzamide?

3-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-4-methyl-N-[2,4,6-trideuterio-3-methyl-5-(4-methylimidazol-1-yl)phenyl]benzamide has a molecular weight of 480.59 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-4-methyl-N-[2,4,6-trideuterio-3-methyl-5-(4-methylimidazol-1-yl)phenyl]benzamide is sourced from PubChem (CID 58172713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).