1-[[9-ethyl-2-(1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-4-morpholin-4-ylpiperidine-4-carboxamide

C30H39N9O3 — CID 25264667

About 1-[[9-ethyl-2-(1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-4-morpholin-4-ylpiperidine-4-carboxamide

1-[[9-ethyl-2-(1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-4-morpholin-4-ylpiperidine-4-carboxamide (PubChem CID 25264667) has the molecular formula C30H39N9O3 and a molecular weight of 573.70 g/mol. Its IUPAC name is 1-[[9-ethyl-2-(1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-4-morpholin-4-ylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[[9-ethyl-2-(1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-4-morpholin-4-ylpiperidine-4-carboxamide
• PubChem CID: 25264667
• Molecular Formula: C30H39N9O3
• Molecular Weight: 573.70 g/mol
• Exact Mass: 573.32
• IUPAC Name: 1-[[9-ethyl-2-(1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-4-morpholin-4-ylpiperidine-4-carboxamide
• SMILES: CCn1c(CN2CCC(C(N)=O)(N3CCOCC3)CC2)nc2c(N3CCOCC3)nc(-c3cccc4[nH]ccc34)nc21
• InChI: InChI=1S/C30H39N9O3/c1-2-39-24(20-36-10-7-30(8-11-36,29(31)40)38-14-18-42-19-15-38)33-25-27(37-12-16-41-17-13-37)34-26(35-28(25)39)22-4-3-5-23-21(22)6-9-32-23/h3-6,9,32H,2,7-8,10-20H2,1H3,(H2,31,40)
• InChIKey: BNNOJESMYMYNFD-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 130.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.70
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[[9-ethyl-2-(1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-4-morpholin-4-ylpiperidine-4-carboxamide?

The IUPAC name of 1-[[9-ethyl-2-(1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-4-morpholin-4-ylpiperidine-4-carboxamide (CID 25264667) is 1-[[9-ethyl-2-(1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-4-morpholin-4-ylpiperidine-4-carboxamide.

What is the SMILES notation for 1-[[9-ethyl-2-(1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-4-morpholin-4-ylpiperidine-4-carboxamide?

The canonical SMILES for 1-[[9-ethyl-2-(1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-4-morpholin-4-ylpiperidine-4-carboxamide is CCn1c(CN2CCC(C(N)=O)(N3CCOCC3)CC2)nc2c(N3CCOCC3)nc(-c3cccc4[nH]ccc34)nc21.

What is the InChIKey of 1-[[9-ethyl-2-(1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-4-morpholin-4-ylpiperidine-4-carboxamide?

The InChIKey is BNNOJESMYMYNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N9O3/c1-2-39-24(20-36-10-7-30(8-11-36,29(31)40)38-14-18-42-19-15-38)33-25-27(37-12-16-41-17-13-37)34-26(35-28(25)39)22-4-3-5-23-21(22)6-9-32-23/h3-6,9,32H,2,7-8,10-20H2,1H3,(H2,31,40).

What are the key properties of 1-[[9-ethyl-2-(1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-4-morpholin-4-ylpiperidine-4-carboxamide?

1-[[9-ethyl-2-(1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-4-morpholin-4-ylpiperidine-4-carboxamide has a molecular weight of 573.70 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[9-ethyl-2-(1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-4-morpholin-4-ylpiperidine-4-carboxamide is sourced from PubChem (CID 25264667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).