1-morpholin-4-yl-2-[4-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indole-2-carbonyl]piperazin-1-yl]ethanone

C28H30N8O3 — CID 71233781

About 1-morpholin-4-yl-2-[4-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indole-2-carbonyl]piperazin-1-yl]ethanone

1-morpholin-4-yl-2-[4-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indole-2-carbonyl]piperazin-1-yl]ethanone (PubChem CID 71233781) has the molecular formula C28H30N8O3 and a molecular weight of 526.60 g/mol. Its IUPAC name is 1-morpholin-4-yl-2-[4-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indole-2-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-morpholin-4-yl-2-[4-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indole-2-carbonyl]piperazin-1-yl]ethanone
• PubChem CID: 71233781
• Molecular Formula: C28H30N8O3
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.24
• IUPAC Name: 1-morpholin-4-yl-2-[4-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indole-2-carbonyl]piperazin-1-yl]ethanone
• SMILES: O=C(CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5ccccn5)n4)ccc3[nH]2)CC1)N1CCOCC1
• InChI: InChI=1S/C28H30N8O3/c37-26(35-13-15-39-16-14-35)19-34-9-11-36(12-10-34)27(38)25-18-20-17-21(4-5-22(20)32-25)31-28-30-8-6-24(33-28)23-3-1-2-7-29-23/h1-8,17-18,32H,9-16,19H2,(H,30,31,33)
• InChIKey: DSMVZSRQXIOUPU-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 119.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-morpholin-4-yl-2-[4-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indole-2-carbonyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-morpholin-4-yl-2-[4-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indole-2-carbonyl]piperazin-1-yl]ethanone (CID 71233781) is 1-morpholin-4-yl-2-[4-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indole-2-carbonyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-morpholin-4-yl-2-[4-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indole-2-carbonyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-morpholin-4-yl-2-[4-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indole-2-carbonyl]piperazin-1-yl]ethanone is O=C(CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5ccccn5)n4)ccc3[nH]2)CC1)N1CCOCC1.

What is the InChIKey of 1-morpholin-4-yl-2-[4-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indole-2-carbonyl]piperazin-1-yl]ethanone?

The InChIKey is DSMVZSRQXIOUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O3/c37-26(35-13-15-39-16-14-35)19-34-9-11-36(12-10-34)27(38)25-18-20-17-21(4-5-22(20)32-25)31-28-30-8-6-24(33-28)23-3-1-2-7-29-23/h1-8,17-18,32H,9-16,19H2,(H,30,31,33).

What are the key properties of 1-morpholin-4-yl-2-[4-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indole-2-carbonyl]piperazin-1-yl]ethanone?

1-morpholin-4-yl-2-[4-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indole-2-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 526.60 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-morpholin-4-yl-2-[4-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indole-2-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 71233781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).