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

C30H37FN8O2 — CID 67419429

IUPAC(3R)-3-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-1-piperidin-4-ylpiperidin-2-one
SMILESCCn1c(C[C@H]2CCCN(C3CCNCC3)C2=O)nc2c(N3CCOCC3)nc(-c3c(F)ccc4[nH]ccc34)nc21
InChIInChI=1S/C30H37FN8O2/c1-2-38-24(18-19-4-3-13-39(30(19)40)20-7-10-32-11-8-20)34-26-28(37-14-16-41-17-15-37)35-27(36-29(26)38)25-21-9-12-33-23(21)6-5-22(25)31/h5-6,9,12,19-20,32-33H,2-4,7-8,10-11,13-18H2,1H3/t19-/m1/s1
InChIKeyGAGUHNWLRAFSGD-LJQANCHMSA-N
MW560.68 g/mol
LogP3.50
Rot. Bonds6

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

(3R)-3-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-1-piperidin-4-ylpiperidin-2-one (PubChem CID 67419429) has the molecular formula C30H37FN8O2 and a molecular weight of 560.68 g/mol. Its IUPAC name is (3R)-3-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-1-piperidin-4-ylpiperidin-2-one.

Molecular Properties

Compound Name(3R)-3-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-1-piperidin-4-ylpiperidin-2-one
PubChem CID67419429
Molecular FormulaC30H37FN8O2
Molecular Weight560.68 g/mol
Exact Mass560.30
IUPAC Name(3R)-3-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-1-piperidin-4-ylpiperidin-2-one
SMILESCCn1c(C[C@H]2CCCN(C3CCNCC3)C2=O)nc2c(N3CCOCC3)nc(-c3c(F)ccc4[nH]ccc34)nc21
InChIInChI=1S/C30H37FN8O2/c1-2-38-24(18-19-4-3-13-39(30(19)40)20-7-10-32-11-8-20)34-26-28(37-14-16-41-17-15-37)35-27(36-29(26)38)25-21-9-12-33-23(21)6-5-22(25)31/h5-6,9,12,19-20,32-33H,2-4,7-8,10-11,13-18H2,1H3/t19-/m1/s1
InChIKeyGAGUHNWLRAFSGD-LJQANCHMSA-N
XLogP3.50
TPSA104.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.68
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-1-piperidin-4-ylpiperidin-2-one?
The IUPAC name of (3R)-3-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-1-piperidin-4-ylpiperidin-2-one (CID 67419429) is (3R)-3-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-1-piperidin-4-ylpiperidin-2-one.
What is the SMILES notation for (3R)-3-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-1-piperidin-4-ylpiperidin-2-one?
The canonical SMILES for (3R)-3-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-1-piperidin-4-ylpiperidin-2-one is CCn1c(C[C@H]2CCCN(C3CCNCC3)C2=O)nc2c(N3CCOCC3)nc(-c3c(F)ccc4[nH]ccc34)nc21.
What is the InChIKey of (3R)-3-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-1-piperidin-4-ylpiperidin-2-one?
The InChIKey is GAGUHNWLRAFSGD-LJQANCHMSA-N. The full InChI is InChI=1S/C30H37FN8O2/c1-2-38-24(18-19-4-3-13-39(30(19)40)20-7-10-32-11-8-20)34-26-28(37-14-16-41-17-15-37)35-27(36-29(26)38)25-21-9-12-33-23(21)6-5-22(25)31/h5-6,9,12,19-20,32-33H,2-4,7-8,10-11,13-18H2,1H3/t19-/m1/s1.
What are the key properties of (3R)-3-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-1-piperidin-4-ylpiperidin-2-one?
(3R)-3-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-1-piperidin-4-ylpiperidin-2-one has a molecular weight of 560.68 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-1-piperidin-4-ylpiperidin-2-one is sourced from PubChem (CID 67419429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).