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

C29H26N6O — CID 58172748

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

2,3,6-trideuterio-5-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-4-methyl-N-[2,4,6-trideuterio-3-methyl-5-(3-methylpyrrol-1-yl)phenyl]benzamide (PubChem CID 58172748) has the molecular formula C29H26N6O and a molecular weight of 482.62 g/mol. Its IUPAC name is 2,3,6-trideuterio-5-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-4-methyl-N-[2,4,6-trideuterio-3-methyl-5-(3-methylpyrrol-1-yl)phenyl]benzamide.

Molecular Properties

• Compound Name: 2,3,6-trideuterio-5-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-4-methyl-N-[2,4,6-trideuterio-3-methyl-5-(3-methylpyrrol-1-yl)phenyl]benzamide
• PubChem CID: 58172748
• Molecular Formula: C29H26N6O
• Molecular Weight: 482.62 g/mol
• Exact Mass: 482.27
• IUPAC Name: 2,3,6-trideuterio-5-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-4-methyl-N-[2,4,6-trideuterio-3-methyl-5-(3-methylpyrrol-1-yl)phenyl]benzamide
• SMILES: [2H]c1nc(Nc2c([2H])c(C(=O)Nc3c([2H])c(C)c([2H])c(-n4ccc(C)c4)c3[2H])c([2H])c([2H])c2C)nc(-c2cccnc2)c1[2H]
• InChI: InChI=1S/C29H26N6O/c1-19-9-12-35(18-19)25-14-20(2)13-24(16-25)32-28(36)22-7-6-21(3)27(15-22)34-29-31-11-8-26(33-29)23-5-4-10-30-17-23/h4-18H,1-3H3,(H,32,36)(H,31,33,34)/i6D,7D,8D,11D,13D,14D,15D,16D
• InChIKey: XILUVNTTYYPCCU-SISBBHTKSA-N
• XLogP: 6.25
• TPSA: 84.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.62
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2,3,6-trideuterio-5-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-4-methyl-N-[2,4,6-trideuterio-3-methyl-5-(3-methylpyrrol-1-yl)phenyl]benzamide (CID 58172748) is 2,3,6-trideuterio-5-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-4-methyl-N-[2,4,6-trideuterio-3-methyl-5-(3-methylpyrrol-1-yl)phenyl]benzamide.

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

The canonical SMILES for 2,3,6-trideuterio-5-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-4-methyl-N-[2,4,6-trideuterio-3-methyl-5-(3-methylpyrrol-1-yl)phenyl]benzamide is [2H]c1nc(Nc2c([2H])c(C(=O)Nc3c([2H])c(C)c([2H])c(-n4ccc(C)c4)c3[2H])c([2H])c([2H])c2C)nc(-c2cccnc2)c1[2H].

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

The InChIKey is XILUVNTTYYPCCU-SISBBHTKSA-N. The full InChI is InChI=1S/C29H26N6O/c1-19-9-12-35(18-19)25-14-20(2)13-24(16-25)32-28(36)22-7-6-21(3)27(15-22)34-29-31-11-8-26(33-29)23-5-4-10-30-17-23/h4-18H,1-3H3,(H,32,36)(H,31,33,34)/i6D,7D,8D,11D,13D,14D,15D,16D.

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

2,3,6-trideuterio-5-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-4-methyl-N-[2,4,6-trideuterio-3-methyl-5-(3-methylpyrrol-1-yl)phenyl]benzamide has a molecular weight of 482.62 g/mol, XLogP of 6.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,6-trideuterio-5-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-4-methyl-N-[2,4,6-trideuterio-3-methyl-5-(3-methylpyrrol-1-yl)phenyl]benzamide is sourced from PubChem (CID 58172748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).