1-[(2S,5R)-5-[4-[[2-(1-cyclopropylpyrazol-4-yl)-4-pyridinyl]amino]-6-pyridin-3-ylpyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone

C28H30N8O — CID 164578394

About 1-[(2S,5R)-5-[4-[[2-(1-cyclopropylpyrazol-4-yl)-4-pyridinyl]amino]-6-pyridin-3-ylpyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone

1-[(2S,5R)-5-[4-[[2-(1-cyclopropylpyrazol-4-yl)-4-pyridinyl]amino]-6-pyridin-3-ylpyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone (PubChem CID 164578394) has the molecular formula C28H30N8O and a molecular weight of 494.60 g/mol. Its IUPAC name is 1-[(2S,5R)-5-[4-[[2-(1-cyclopropylpyrazol-4-yl)-4-pyridinyl]amino]-6-pyridin-3-ylpyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S,5R)-5-[4-[[2-(1-cyclopropylpyrazol-4-yl)-4-pyridinyl]amino]-6-pyridin-3-ylpyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone
• PubChem CID: 164578394
• Molecular Formula: C28H30N8O
• Molecular Weight: 494.60 g/mol
• Exact Mass: 494.25
• IUPAC Name: 1-[(2S,5R)-5-[4-[[2-(1-cyclopropylpyrazol-4-yl)-4-pyridinyl]amino]-6-pyridin-3-ylpyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone
• SMILES: CC(=O)N1C[C@H](c2nc(Nc3ccnc(-c4cnn(C5CC5)c4)c3)cc(-c3cccnc3)n2)CC[C@@H]1C
• InChI: InChI=1S/C28H30N8O/c1-18-5-6-21(16-35(18)19(2)37)28-33-26(20-4-3-10-29-14-20)13-27(34-28)32-23-9-11-30-25(12-23)22-15-31-36(17-22)24-7-8-24/h3-4,9-15,17-18,21,24H,5-8,16H2,1-2H3,(H,30,32,33,34)/t18-,21+/m0/s1
• InChIKey: QAPFKWPDVQOWKT-GHTZIAJQSA-N
• XLogP: 4.99
• TPSA: 101.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.60
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5R)-5-[4-[[2-(1-cyclopropylpyrazol-4-yl)-4-pyridinyl]amino]-6-pyridin-3-ylpyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone?

The IUPAC name of 1-[(2S,5R)-5-[4-[[2-(1-cyclopropylpyrazol-4-yl)-4-pyridinyl]amino]-6-pyridin-3-ylpyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone (CID 164578394) is 1-[(2S,5R)-5-[4-[[2-(1-cyclopropylpyrazol-4-yl)-4-pyridinyl]amino]-6-pyridin-3-ylpyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone.

What is the SMILES notation for 1-[(2S,5R)-5-[4-[[2-(1-cyclopropylpyrazol-4-yl)-4-pyridinyl]amino]-6-pyridin-3-ylpyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone?

The canonical SMILES for 1-[(2S,5R)-5-[4-[[2-(1-cyclopropylpyrazol-4-yl)-4-pyridinyl]amino]-6-pyridin-3-ylpyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone is CC(=O)N1C[C@H](c2nc(Nc3ccnc(-c4cnn(C5CC5)c4)c3)cc(-c3cccnc3)n2)CC[C@@H]1C.

What is the InChIKey of 1-[(2S,5R)-5-[4-[[2-(1-cyclopropylpyrazol-4-yl)-4-pyridinyl]amino]-6-pyridin-3-ylpyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone?

The InChIKey is QAPFKWPDVQOWKT-GHTZIAJQSA-N. The full InChI is InChI=1S/C28H30N8O/c1-18-5-6-21(16-35(18)19(2)37)28-33-26(20-4-3-10-29-14-20)13-27(34-28)32-23-9-11-30-25(12-23)22-15-31-36(17-22)24-7-8-24/h3-4,9-15,17-18,21,24H,5-8,16H2,1-2H3,(H,30,32,33,34)/t18-,21+/m0/s1.

What are the key properties of 1-[(2S,5R)-5-[4-[[2-(1-cyclopropylpyrazol-4-yl)-4-pyridinyl]amino]-6-pyridin-3-ylpyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone?

1-[(2S,5R)-5-[4-[[2-(1-cyclopropylpyrazol-4-yl)-4-pyridinyl]amino]-6-pyridin-3-ylpyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone has a molecular weight of 494.60 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,5R)-5-[4-[[2-(1-cyclopropylpyrazol-4-yl)-4-pyridinyl]amino]-6-pyridin-3-ylpyrimidin-2-yl]-2-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 164578394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).