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

C28H36FN9O2 — CID 25264399

IUPAC2-[[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-3-yl]-methylamino]-2-methylpropanamide
SMILESCCn1c(CN2CC(N(C)C(C)(C)C(N)=O)C2)nc2c(N3CCOCC3)nc(-c3c(F)ccc4[nH]ccc34)nc21
InChIInChI=1S/C28H36FN9O2/c1-5-38-21(16-36-14-17(15-36)35(4)28(2,3)27(30)39)32-23-25(37-10-12-40-13-11-37)33-24(34-26(23)38)22-18-8-9-31-20(18)7-6-19(22)29/h6-9,17,31H,5,10-16H2,1-4H3,(H2,30,39)
InChIKeyDBDVSHBVKIEWOE-UHFFFAOYSA-N
MW549.66 g/mol
LogP2.35
Rot. Bonds8

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

2-[[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-3-yl]-methylamino]-2-methylpropanamide (PubChem CID 25264399) has the molecular formula C28H36FN9O2 and a molecular weight of 549.66 g/mol. Its IUPAC name is 2-[[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-3-yl]-methylamino]-2-methylpropanamide.

Molecular Properties

Compound Name2-[[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-3-yl]-methylamino]-2-methylpropanamide
PubChem CID25264399
Molecular FormulaC28H36FN9O2
Molecular Weight549.66 g/mol
Exact Mass549.30
IUPAC Name2-[[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-3-yl]-methylamino]-2-methylpropanamide
SMILESCCn1c(CN2CC(N(C)C(C)(C)C(N)=O)C2)nc2c(N3CCOCC3)nc(-c3c(F)ccc4[nH]ccc34)nc21
InChIInChI=1S/C28H36FN9O2/c1-5-38-21(16-36-14-17(15-36)35(4)28(2,3)27(30)39)32-23-25(37-10-12-40-13-11-37)33-24(34-26(23)38)22-18-8-9-31-20(18)7-6-19(22)29/h6-9,17,31H,5,10-16H2,1-4H3,(H2,30,39)
InChIKeyDBDVSHBVKIEWOE-UHFFFAOYSA-N
XLogP2.35
TPSA121.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.66
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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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
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
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
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
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
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
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
2-[4-[(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methyl]piperazin-1-yl]-2-methylpropanamide
CID 58439145
4-[2-(5-fluoro-1H-indol-4-yl)-6-(oxan-4-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]morpholine
CID 53379023
4-[2-(5-fluoro-1H-indol-4-yl)-6-(piperidin-4-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]morpholine
CID 58404994

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-3-yl]-methylamino]-2-methylpropanamide?
The IUPAC name of 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) is 2-[[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-3-yl]-methylamino]-2-methylpropanamide.
What is the SMILES notation for 2-[[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-3-yl]-methylamino]-2-methylpropanamide?
The canonical SMILES for 2-[[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-3-yl]-methylamino]-2-methylpropanamide is CCn1c(CN2CC(N(C)C(C)(C)C(N)=O)C2)nc2c(N3CCOCC3)nc(-c3c(F)ccc4[nH]ccc34)nc21.
What is the InChIKey of 2-[[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-3-yl]-methylamino]-2-methylpropanamide?
The InChIKey is DBDVSHBVKIEWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN9O2/c1-5-38-21(16-36-14-17(15-36)35(4)28(2,3)27(30)39)32-23-25(37-10-12-40-13-11-37)33-24(34-26(23)38)22-18-8-9-31-20(18)7-6-19(22)29/h6-9,17,31H,5,10-16H2,1-4H3,(H2,30,39).
What are the key properties of 2-[[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-3-yl]-methylamino]-2-methylpropanamide?
2-[[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-3-yl]-methylamino]-2-methylpropanamide has a molecular weight of 549.66 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-3-yl]-methylamino]-2-methylpropanamide is sourced from PubChem (CID 25264399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).