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

C30H37FN8O2 — CID 25264266

IUPAC1-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]piperidin-2-one
SMILESCCn1c(CN2CCC(N3CCCCC3=O)CC2)nc2c(N3CCOCC3)nc(-c3c(F)ccc4[nH]ccc34)nc21
InChIInChI=1S/C30H37FN8O2/c1-2-38-24(19-36-13-9-20(10-14-36)39-12-4-3-5-25(39)40)33-27-29(37-15-17-41-18-16-37)34-28(35-30(27)38)26-21-8-11-32-23(21)7-6-22(26)31/h6-8,11,20,32H,2-5,9-10,12-19H2,1H3
InChIKeyWBGQOQOODOESJP-UHFFFAOYSA-N
MW560.68 g/mol
LogP3.95
Rot. Bonds6

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

1-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]piperidin-2-one (PubChem CID 25264266) has the molecular formula C30H37FN8O2 and a molecular weight of 560.68 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]piperidin-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]piperidin-2-one
PubChem CID25264266
Molecular FormulaC30H37FN8O2
Molecular Weight560.68 g/mol
Exact Mass560.30
IUPAC Name1-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]piperidin-2-one
SMILESCCn1c(CN2CCC(N3CCCCC3=O)CC2)nc2c(N3CCOCC3)nc(-c3c(F)ccc4[nH]ccc34)nc21
InChIInChI=1S/C30H37FN8O2/c1-2-38-24(19-36-13-9-20(10-14-36)39-12-4-3-5-25(39)40)33-27-29(37-15-17-41-18-16-37)34-28(35-30(27)38)26-21-8-11-32-23(21)7-6-22(26)31/h6-8,11,20,32H,2-5,9-10,12-19H2,1H3
InChIKeyWBGQOQOODOESJP-UHFFFAOYSA-N
XLogP3.95
TPSA95.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.68
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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]piperidin-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]piperidin-2-one (CID 25264266) is 1-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]piperidin-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]piperidin-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]piperidin-2-one is CCn1c(CN2CCC(N3CCCCC3=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]piperidin-2-one?
The InChIKey is WBGQOQOODOESJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN8O2/c1-2-38-24(19-36-13-9-20(10-14-36)39-12-4-3-5-25(39)40)33-27-29(37-15-17-41-18-16-37)34-28(35-30(27)38)26-21-8-11-32-23(21)7-6-22(26)31/h6-8,11,20,32H,2-5,9-10,12-19H2,1H3.
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]piperidin-2-one?
1-[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]piperidin-2-one has a molecular weight of 560.68 g/mol, XLogP of 3.95, 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]piperidin-2-one is sourced from PubChem (CID 25264266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).