2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-N-[6-[3-methyl-5-(2-oxopropyl)azepan-1-yl]-3-pyridinyl]acetamide

C29H35N5O2 — CID 90800421

About 2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-N-[6-[3-methyl-5-(2-oxopropyl)azepan-1-yl]-3-pyridinyl]acetamide

2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-N-[6-[3-methyl-5-(2-oxopropyl)azepan-1-yl]-3-pyridinyl]acetamide (PubChem CID 90800421) has the molecular formula C29H35N5O2 and a molecular weight of 485.63 g/mol. Its IUPAC name is 2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-N-[6-[3-methyl-5-(2-oxopropyl)azepan-1-yl]-3-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-N-[6-[3-methyl-5-(2-oxopropyl)azepan-1-yl]-3-pyridinyl]acetamide
• PubChem CID: 90800421
• Molecular Formula: C29H35N5O2
• Molecular Weight: 485.63 g/mol
• Exact Mass: 485.28
• IUPAC Name: 2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-N-[6-[3-methyl-5-(2-oxopropyl)azepan-1-yl]-3-pyridinyl]acetamide
• SMILES: CC(=O)CC1CCN(c2ccc(NC(=O)Cc3cnc(-c4ccnc(C)c4)c(C)c3)cn2)CC(C)C1
• InChI: InChI=1S/C29H35N5O2/c1-19-11-23(14-22(4)35)8-10-34(18-19)27-6-5-26(17-31-27)33-28(36)15-24-12-20(2)29(32-16-24)25-7-9-30-21(3)13-25/h5-7,9,12-13,16-17,19,23H,8,10-11,14-15,18H2,1-4H3,(H,33,36)
• InChIKey: MLILLVNVXSXHRH-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 88.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.63
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-N-[6-[3-methyl-5-(2-oxopropyl)azepan-1-yl]-3-pyridinyl]acetamide?

The IUPAC name of 2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-N-[6-[3-methyl-5-(2-oxopropyl)azepan-1-yl]-3-pyridinyl]acetamide (CID 90800421) is 2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-N-[6-[3-methyl-5-(2-oxopropyl)azepan-1-yl]-3-pyridinyl]acetamide.

What is the SMILES notation for 2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-N-[6-[3-methyl-5-(2-oxopropyl)azepan-1-yl]-3-pyridinyl]acetamide?

The canonical SMILES for 2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-N-[6-[3-methyl-5-(2-oxopropyl)azepan-1-yl]-3-pyridinyl]acetamide is CC(=O)CC1CCN(c2ccc(NC(=O)Cc3cnc(-c4ccnc(C)c4)c(C)c3)cn2)CC(C)C1.

What is the InChIKey of 2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-N-[6-[3-methyl-5-(2-oxopropyl)azepan-1-yl]-3-pyridinyl]acetamide?

The InChIKey is MLILLVNVXSXHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O2/c1-19-11-23(14-22(4)35)8-10-34(18-19)27-6-5-26(17-31-27)33-28(36)15-24-12-20(2)29(32-16-24)25-7-9-30-21(3)13-25/h5-7,9,12-13,16-17,19,23H,8,10-11,14-15,18H2,1-4H3,(H,33,36).

What are the key properties of 2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-N-[6-[3-methyl-5-(2-oxopropyl)azepan-1-yl]-3-pyridinyl]acetamide?

2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-N-[6-[3-methyl-5-(2-oxopropyl)azepan-1-yl]-3-pyridinyl]acetamide has a molecular weight of 485.63 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-N-[6-[3-methyl-5-(2-oxopropyl)azepan-1-yl]-3-pyridinyl]acetamide is sourced from PubChem (CID 90800421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).