4-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]morpholin-3-one

C29H35FN8O3 — CID 58439210

IUPAC4-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]morpholin-3-one
SMILESCCn1c(CN2CCC(N3CCOCC3=O)CC2)nc2c(N3CCOCC3)nc(-c3c(F)ccc4[nH]ccc34)nc21
InChIInChI=1S/C29H35FN8O3/c1-2-37-23(17-35-9-6-19(7-10-35)38-13-16-41-18-24(38)39)32-26-28(36-11-14-40-15-12-36)33-27(34-29(26)37)25-20-5-8-31-22(20)4-3-21(25)30/h3-5,8,19,31H,2,6-7,9-18H2,1H3
InChIKeyLKTLVMSWKKVFPD-UHFFFAOYSA-N
MW562.65 g/mol
LogP2.79
Rot. Bonds6

About 4-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]morpholin-3-one

4-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]morpholin-3-one (PubChem CID 58439210) has the molecular formula C29H35FN8O3 and a molecular weight of 562.65 g/mol. Its IUPAC name is 4-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]morpholin-3-one.

Molecular Properties

Compound Name4-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]morpholin-3-one
PubChem CID58439210
Molecular FormulaC29H35FN8O3
Molecular Weight562.65 g/mol
Exact Mass562.28
IUPAC Name4-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]morpholin-3-one
SMILESCCn1c(CN2CCC(N3CCOCC3=O)CC2)nc2c(N3CCOCC3)nc(-c3c(F)ccc4[nH]ccc34)nc21
InChIInChI=1S/C29H35FN8O3/c1-2-37-23(17-35-9-6-19(7-10-35)38-13-16-41-18-24(38)39)32-26-28(36-11-14-40-15-12-36)33-27(34-29(26)37)25-20-5-8-31-22(20)4-3-21(25)30/h3-5,8,19,31H,2,6-7,9-18H2,1H3
InChIKeyLKTLVMSWKKVFPD-UHFFFAOYSA-N
XLogP2.79
TPSA104.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.65
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]morpholin-3-one?
The IUPAC name of 4-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]morpholin-3-one (CID 58439210) is 4-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]morpholin-3-one.
What is the SMILES notation for 4-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]morpholin-3-one?
The canonical SMILES for 4-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]morpholin-3-one is CCn1c(CN2CCC(N3CCOCC3=O)CC2)nc2c(N3CCOCC3)nc(-c3c(F)ccc4[nH]ccc34)nc21.
What is the InChIKey of 4-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]morpholin-3-one?
The InChIKey is LKTLVMSWKKVFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN8O3/c1-2-37-23(17-35-9-6-19(7-10-35)38-13-16-41-18-24(38)39)32-26-28(36-11-14-40-15-12-36)33-27(34-29(26)37)25-20-5-8-31-22(20)4-3-21(25)30/h3-5,8,19,31H,2,6-7,9-18H2,1H3.
What are the key properties of 4-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]morpholin-3-one?
4-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]morpholin-3-one has a molecular weight of 562.65 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]morpholin-3-one is sourced from PubChem (CID 58439210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).