1-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]pyrrolidin-2-one

C29H35FN8O2 — CID 25264270

IUPAC1-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]pyrrolidin-2-one
SMILESCCn1c(CN2CCC(N3CCCC3=O)CC2)nc2c(N3CCOCC3)nc(-c3c(F)ccc4[nH]ccc34)nc21
InChIInChI=1S/C29H35FN8O2/c1-2-37-23(18-35-12-8-19(9-13-35)38-11-3-4-24(38)39)32-26-28(36-14-16-40-17-15-36)33-27(34-29(26)37)25-20-7-10-31-22(20)6-5-21(25)30/h5-7,10,19,31H,2-4,8-9,11-18H2,1H3
InChIKeyWLMOSEPCHIYHQB-UHFFFAOYSA-N
MW546.65 g/mol
LogP3.56
Rot. Bonds6

About 1-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]pyrrolidin-2-one

1-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]pyrrolidin-2-one (PubChem CID 25264270) has the molecular formula C29H35FN8O2 and a molecular weight of 546.65 g/mol. Its IUPAC name is 1-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]pyrrolidin-2-one
PubChem CID25264270
Molecular FormulaC29H35FN8O2
Molecular Weight546.65 g/mol
Exact Mass546.29
IUPAC Name1-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]pyrrolidin-2-one
SMILESCCn1c(CN2CCC(N3CCCC3=O)CC2)nc2c(N3CCOCC3)nc(-c3c(F)ccc4[nH]ccc34)nc21
InChIInChI=1S/C29H35FN8O2/c1-2-37-23(18-35-12-8-19(9-13-35)38-11-3-4-24(38)39)32-26-28(36-14-16-40-17-15-36)33-27(34-29(26)37)25-20-7-10-31-22(20)6-5-21(25)30/h5-7,10,19,31H,2-4,8-9,11-18H2,1H3
InChIKeyWLMOSEPCHIYHQB-UHFFFAOYSA-N
XLogP3.56
TPSA95.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.65
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]pyrrolidin-2-one?
The IUPAC name of 1-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]pyrrolidin-2-one (CID 25264270) is 1-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]pyrrolidin-2-one is CCn1c(CN2CCC(N3CCCC3=O)CC2)nc2c(N3CCOCC3)nc(-c3c(F)ccc4[nH]ccc34)nc21.
What is the InChIKey of 1-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]pyrrolidin-2-one?
The InChIKey is WLMOSEPCHIYHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN8O2/c1-2-37-23(18-35-12-8-19(9-13-35)38-11-3-4-24(38)39)32-26-28(36-14-16-40-17-15-36)33-27(34-29(26)37)25-20-7-10-31-22(20)6-5-21(25)30/h5-7,10,19,31H,2-4,8-9,11-18H2,1H3.
What are the key properties of 1-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]pyrrolidin-2-one?
1-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]pyrrolidin-2-one has a molecular weight of 546.65 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 25264270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).