3-[4-[[2-(5-fluoro-1H-indol-4-yl)-9-(2-hydroxyethyl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]-2-methylpropanamide

C28H36FN9O3 — CID 25264532

IUPAC3-[4-[[2-(5-fluoro-1H-indol-4-yl)-9-(2-hydroxyethyl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]-2-methylpropanamide
SMILESCC(CN1CCN(Cc2nc3c(N4CCOCC4)nc(-c4c(F)ccc5[nH]ccc45)nc3n2CCO)CC1)C(N)=O
InChIInChI=1S/C28H36FN9O3/c1-18(25(30)40)16-35-6-8-36(9-7-35)17-22-32-24-27(37-11-14-41-15-12-37)33-26(34-28(24)38(22)10-13-39)23-19-4-5-31-21(19)3-2-20(23)29/h2-5,18,31,39H,6-17H2,1H3,(H2,30,40)
InChIKeyWUWCJQGUNYIWLC-UHFFFAOYSA-N
MW565.65 g/mol
LogP1.18
Rot. Bonds9

About 3-[4-[[2-(5-fluoro-1H-indol-4-yl)-9-(2-hydroxyethyl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]-2-methylpropanamide

3-[4-[[2-(5-fluoro-1H-indol-4-yl)-9-(2-hydroxyethyl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]-2-methylpropanamide (PubChem CID 25264532) has the molecular formula C28H36FN9O3 and a molecular weight of 565.65 g/mol. Its IUPAC name is 3-[4-[[2-(5-fluoro-1H-indol-4-yl)-9-(2-hydroxyethyl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]-2-methylpropanamide.

Molecular Properties

Compound Name3-[4-[[2-(5-fluoro-1H-indol-4-yl)-9-(2-hydroxyethyl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]-2-methylpropanamide
PubChem CID25264532
Molecular FormulaC28H36FN9O3
Molecular Weight565.65 g/mol
Exact Mass565.29
IUPAC Name3-[4-[[2-(5-fluoro-1H-indol-4-yl)-9-(2-hydroxyethyl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]-2-methylpropanamide
SMILESCC(CN1CCN(Cc2nc3c(N4CCOCC4)nc(-c4c(F)ccc5[nH]ccc45)nc3n2CCO)CC1)C(N)=O
InChIInChI=1S/C28H36FN9O3/c1-18(25(30)40)16-35-6-8-36(9-7-35)17-22-32-24-27(37-11-14-41-15-12-37)33-26(34-28(24)38(22)10-13-39)23-19-4-5-31-21(19)3-2-20(23)29/h2-5,18,31,39H,6-17H2,1H3,(H2,30,40)
InChIKeyWUWCJQGUNYIWLC-UHFFFAOYSA-N
XLogP1.18
TPSA141.66 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.65
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-[4-[[2-(5-fluoro-1H-indol-4-yl)-9-(2-hydroxyethyl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]-2-methylpropanamide with MolForge

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

Launch Full Analysis

Related Compounds

2-[4-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-2,2-dimethylpiperazin-1-yl]acetamide
CID 25265096
2-[[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-3-yl]-methylamino]-2-methylpropanamide
CID 25264399
8-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-2,8-diazaspiro[4.5]decan-3-one
CID 25265242
2-[4-[[2-(5-fluoro-1H-indol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-methylpropanamide
CID 53378374
1-[[9-ethyl-2-(1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-4-morpholin-4-ylpiperidine-4-carboxamide
CID 25264667
2-[4-[[5-(5-fluoro-1H-indol-4-yl)-7-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]methyl]piperazin-1-yl]prop-2-enamide
CID 88975509
4-[6-[(4-ethylpiperazin-1-yl)methyl]-2-(5-fluoro-1H-indol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 70957269
4-[2-(5-fluoro-1H-indol-4-yl)-6-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 24937384
4-[2-[[4-(azetidin-1-yl)piperidin-1-yl]methyl]-5-(5-fluoro-1H-indol-4-yl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]morpholine
CID 58234947
4-[9-ethyl-2-(1H-indol-4-yl)-8-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)purin-6-yl]morpholine
CID 67391131
4-[2-(5-fluoro-1H-indol-4-yl)-6-(oxan-4-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]morpholine
CID 53379023
1-[[2-(5-fluoro-1H-indol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl]-methylamino]-2-methylpropan-2-ol
CID 67344880

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(5-fluoro-1H-indol-4-yl)-9-(2-hydroxyethyl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]-2-methylpropanamide?
The IUPAC name of 3-[4-[[2-(5-fluoro-1H-indol-4-yl)-9-(2-hydroxyethyl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]-2-methylpropanamide (CID 25264532) is 3-[4-[[2-(5-fluoro-1H-indol-4-yl)-9-(2-hydroxyethyl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]-2-methylpropanamide.
What is the SMILES notation for 3-[4-[[2-(5-fluoro-1H-indol-4-yl)-9-(2-hydroxyethyl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]-2-methylpropanamide?
The canonical SMILES for 3-[4-[[2-(5-fluoro-1H-indol-4-yl)-9-(2-hydroxyethyl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]-2-methylpropanamide is CC(CN1CCN(Cc2nc3c(N4CCOCC4)nc(-c4c(F)ccc5[nH]ccc45)nc3n2CCO)CC1)C(N)=O.
What is the InChIKey of 3-[4-[[2-(5-fluoro-1H-indol-4-yl)-9-(2-hydroxyethyl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]-2-methylpropanamide?
The InChIKey is WUWCJQGUNYIWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN9O3/c1-18(25(30)40)16-35-6-8-36(9-7-35)17-22-32-24-27(37-11-14-41-15-12-37)33-26(34-28(24)38(22)10-13-39)23-19-4-5-31-21(19)3-2-20(23)29/h2-5,18,31,39H,6-17H2,1H3,(H2,30,40).
What are the key properties of 3-[4-[[2-(5-fluoro-1H-indol-4-yl)-9-(2-hydroxyethyl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]-2-methylpropanamide?
3-[4-[[2-(5-fluoro-1H-indol-4-yl)-9-(2-hydroxyethyl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]-2-methylpropanamide has a molecular weight of 565.65 g/mol, XLogP of 1.18, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(5-fluoro-1H-indol-4-yl)-9-(2-hydroxyethyl)-6-morpholin-4-ylpurin-8-yl]methyl]piperazin-1-yl]-2-methylpropanamide is sourced from PubChem (CID 25264532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).