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

C28H36FN9O2 — CID 25265096

IUPAC2-[4-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-2,2-dimethylpiperazin-1-yl]acetamide
SMILESCCn1c(CN2CCN(CC(N)=O)C(C)(C)C2)nc2c(N3CCOCC3)nc(-c3c(F)ccc4[nH]ccc34)nc21
InChIInChI=1S/C28H36FN9O2/c1-4-38-22(16-35-9-10-37(15-21(30)39)28(2,3)17-35)32-24-26(36-11-13-40-14-12-36)33-25(34-27(24)38)23-18-7-8-31-20(18)6-5-19(23)29/h5-8,31H,4,9-17H2,1-3H3,(H2,30,39)
InChIKeyIKDRBMXABCMPIM-UHFFFAOYSA-N
MW549.66 g/mol
LogP2.35
Rot. Bonds7

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

2-[4-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-2,2-dimethylpiperazin-1-yl]acetamide (PubChem CID 25265096) has the molecular formula C28H36FN9O2 and a molecular weight of 549.66 g/mol. Its IUPAC name is 2-[4-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-2,2-dimethylpiperazin-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-2,2-dimethylpiperazin-1-yl]acetamide
PubChem CID25265096
Molecular FormulaC28H36FN9O2
Molecular Weight549.66 g/mol
Exact Mass549.30
IUPAC Name2-[4-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-2,2-dimethylpiperazin-1-yl]acetamide
SMILESCCn1c(CN2CCN(CC(N)=O)C(C)(C)C2)nc2c(N3CCOCC3)nc(-c3c(F)ccc4[nH]ccc34)nc21
InChIInChI=1S/C28H36FN9O2/c1-4-38-22(16-35-9-10-37(15-21(30)39)28(2,3)17-35)32-24-26(36-11-13-40-14-12-36)33-25(34-27(24)38)23-18-7-8-31-20(18)6-5-19(23)29/h5-8,31H,4,9-17H2,1-3H3,(H2,30,39)
InChIKeyIKDRBMXABCMPIM-UHFFFAOYSA-N
XLogP2.35
TPSA121.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
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-[4-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-2,2-dimethylpiperazin-1-yl]acetamide with MolForge

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Related Compounds

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
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
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-[[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
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-[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-[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-[[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-[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
4-[5-(5-fluoro-1H-indol-4-yl)-2-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine
CID 25127688

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-2,2-dimethylpiperazin-1-yl]acetamide?
The IUPAC name of 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) is 2-[4-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-2,2-dimethylpiperazin-1-yl]acetamide.
What is the SMILES notation for 2-[4-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-2,2-dimethylpiperazin-1-yl]acetamide?
The canonical SMILES for 2-[4-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-2,2-dimethylpiperazin-1-yl]acetamide is CCn1c(CN2CCN(CC(N)=O)C(C)(C)C2)nc2c(N3CCOCC3)nc(-c3c(F)ccc4[nH]ccc34)nc21.
What is the InChIKey of 2-[4-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-2,2-dimethylpiperazin-1-yl]acetamide?
The InChIKey is IKDRBMXABCMPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN9O2/c1-4-38-22(16-35-9-10-37(15-21(30)39)28(2,3)17-35)32-24-26(36-11-13-40-14-12-36)33-25(34-27(24)38)23-18-7-8-31-20(18)6-5-19(23)29/h5-8,31H,4,9-17H2,1-3H3,(H2,30,39).
What are the key properties of 2-[4-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-2,2-dimethylpiperazin-1-yl]acetamide?
2-[4-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-2,2-dimethylpiperazin-1-yl]acetamide has a molecular weight of 549.66 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[9-ethyl-2-(5-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpurin-8-yl]methyl]-2,2-dimethylpiperazin-1-yl]acetamide is sourced from PubChem (CID 25265096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).