2-[5-chloro-4-[6-[methyl(oxan-4-ylmethyl)amino]-2-pyridinyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone

C24H31ClN4O2 — CID 58284766

About 2-[5-chloro-4-[6-[methyl(oxan-4-ylmethyl)amino]-2-pyridinyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone

2-[5-chloro-4-[6-[methyl(oxan-4-ylmethyl)amino]-2-pyridinyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone (PubChem CID 58284766) has the molecular formula C24H31ClN4O2 and a molecular weight of 442.99 g/mol. Its IUPAC name is 2-[5-chloro-4-[6-[methyl(oxan-4-ylmethyl)amino]-2-pyridinyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-[5-chloro-4-[6-[methyl(oxan-4-ylmethyl)amino]-2-pyridinyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
• PubChem CID: 58284766
• Molecular Formula: C24H31ClN4O2
• Molecular Weight: 442.99 g/mol
• Exact Mass: 442.21
• IUPAC Name: 2-[5-chloro-4-[6-[methyl(oxan-4-ylmethyl)amino]-2-pyridinyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone
• SMILES: CN(CC1CCOCC1)c1cccc(-c2cc(CC(=O)[C@@H]3CCCNC3)ncc2Cl)n1
• InChI: InChI=1S/C24H31ClN4O2/c1-29(16-17-7-10-31-11-8-17)24-6-2-5-22(28-24)20-12-19(27-15-21(20)25)13-23(30)18-4-3-9-26-14-18/h2,5-6,12,15,17-18,26H,3-4,7-11,13-14,16H2,1H3/t18-/m1/s1
• InChIKey: XYUBGJFYHGYRDD-GOSISDBHSA-N
• XLogP: 3.77
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.99
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-4-[6-[methyl(oxan-4-ylmethyl)amino]-2-pyridinyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone?

The IUPAC name of 2-[5-chloro-4-[6-[methyl(oxan-4-ylmethyl)amino]-2-pyridinyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone (CID 58284766) is 2-[5-chloro-4-[6-[methyl(oxan-4-ylmethyl)amino]-2-pyridinyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone.

What is the SMILES notation for 2-[5-chloro-4-[6-[methyl(oxan-4-ylmethyl)amino]-2-pyridinyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone?

The canonical SMILES for 2-[5-chloro-4-[6-[methyl(oxan-4-ylmethyl)amino]-2-pyridinyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone is CN(CC1CCOCC1)c1cccc(-c2cc(CC(=O)[C@@H]3CCCNC3)ncc2Cl)n1.

What is the InChIKey of 2-[5-chloro-4-[6-[methyl(oxan-4-ylmethyl)amino]-2-pyridinyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone?

The InChIKey is XYUBGJFYHGYRDD-GOSISDBHSA-N. The full InChI is InChI=1S/C24H31ClN4O2/c1-29(16-17-7-10-31-11-8-17)24-6-2-5-22(28-24)20-12-19(27-15-21(20)25)13-23(30)18-4-3-9-26-14-18/h2,5-6,12,15,17-18,26H,3-4,7-11,13-14,16H2,1H3/t18-/m1/s1.

What are the key properties of 2-[5-chloro-4-[6-[methyl(oxan-4-ylmethyl)amino]-2-pyridinyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone?

2-[5-chloro-4-[6-[methyl(oxan-4-ylmethyl)amino]-2-pyridinyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone has a molecular weight of 442.99 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-4-[6-[methyl(oxan-4-ylmethyl)amino]-2-pyridinyl]-2-pyridinyl]-1-[(3R)-piperidin-3-yl]ethanone is sourced from PubChem (CID 58284766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).