1-[4-[5-[[4-[2-(ethylamino)-4-(3-methoxy-5-methylphenyl)-1,3-oxazol-5-yl]pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]ethanone

C28H32N8O3 — CID 25217977

About 1-[4-[5-[[4-[2-(ethylamino)-4-(3-methoxy-5-methylphenyl)-1,3-oxazol-5-yl]pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]ethanone

1-[4-[5-[[4-[2-(ethylamino)-4-(3-methoxy-5-methylphenyl)-1,3-oxazol-5-yl]pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 25217977) has the molecular formula C28H32N8O3 and a molecular weight of 528.62 g/mol. Its IUPAC name is 1-[4-[5-[[4-[2-(ethylamino)-4-(3-methoxy-5-methylphenyl)-1,3-oxazol-5-yl]pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[5-[[4-[2-(ethylamino)-4-(3-methoxy-5-methylphenyl)-1,3-oxazol-5-yl]pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]ethanone
• PubChem CID: 25217977
• Molecular Formula: C28H32N8O3
• Molecular Weight: 528.62 g/mol
• Exact Mass: 528.26
• IUPAC Name: 1-[4-[5-[[4-[2-(ethylamino)-4-(3-methoxy-5-methylphenyl)-1,3-oxazol-5-yl]pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]ethanone
• SMILES: CCNc1nc(-c2cc(C)cc(OC)c2)c(-c2ccnc(Nc3ccc(N4CCN(C(C)=O)CC4)nc3)n2)o1
• InChI: InChI=1S/C28H32N8O3/c1-5-29-28-34-25(20-14-18(2)15-22(16-20)38-4)26(39-28)23-8-9-30-27(33-23)32-21-6-7-24(31-17-21)36-12-10-35(11-13-36)19(3)37/h6-9,14-17H,5,10-13H2,1-4H3,(H,29,34)(H,30,32,33)
• InChIKey: RKEMPLJSMTZNLX-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 121.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.62
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[[4-[2-(ethylamino)-4-(3-methoxy-5-methylphenyl)-1,3-oxazol-5-yl]pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[5-[[4-[2-(ethylamino)-4-(3-methoxy-5-methylphenyl)-1,3-oxazol-5-yl]pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]ethanone (CID 25217977) is 1-[4-[5-[[4-[2-(ethylamino)-4-(3-methoxy-5-methylphenyl)-1,3-oxazol-5-yl]pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[5-[[4-[2-(ethylamino)-4-(3-methoxy-5-methylphenyl)-1,3-oxazol-5-yl]pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[5-[[4-[2-(ethylamino)-4-(3-methoxy-5-methylphenyl)-1,3-oxazol-5-yl]pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]ethanone is CCNc1nc(-c2cc(C)cc(OC)c2)c(-c2ccnc(Nc3ccc(N4CCN(C(C)=O)CC4)nc3)n2)o1.

What is the InChIKey of 1-[4-[5-[[4-[2-(ethylamino)-4-(3-methoxy-5-methylphenyl)-1,3-oxazol-5-yl]pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]ethanone?

The InChIKey is RKEMPLJSMTZNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O3/c1-5-29-28-34-25(20-14-18(2)15-22(16-20)38-4)26(39-28)23-8-9-30-27(33-23)32-21-6-7-24(31-17-21)36-12-10-35(11-13-36)19(3)37/h6-9,14-17H,5,10-13H2,1-4H3,(H,29,34)(H,30,32,33).

What are the key properties of 1-[4-[5-[[4-[2-(ethylamino)-4-(3-methoxy-5-methylphenyl)-1,3-oxazol-5-yl]pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]ethanone?

1-[4-[5-[[4-[2-(ethylamino)-4-(3-methoxy-5-methylphenyl)-1,3-oxazol-5-yl]pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 528.62 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-[[4-[2-(ethylamino)-4-(3-methoxy-5-methylphenyl)-1,3-oxazol-5-yl]pyrimidin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 25217977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).