3-fluoro-1-[[2-(1H-indol-3-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]-N,N-dimethylpiperidin-4-amine

C26H33FN8O — CID 67279564

IUPAC3-fluoro-1-[[2-(1H-indol-3-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]-N,N-dimethylpiperidin-4-amine
SMILESCN(C)C1CCN(Cc2nc3c(N4CCOCC4)nc(-c4c[nH]c5ccccc45)nc3n2C)CC1F
InChIInChI=1S/C26H33FN8O/c1-32(2)21-8-9-34(15-19(21)27)16-22-29-23-25(33(22)3)30-24(31-26(23)35-10-12-36-13-11-35)18-14-28-20-7-5-4-6-17(18)20/h4-7,14,19,21,28H,8-13,15-16H2,1-3H3
InChIKeyNAJGGPISCARGLL-UHFFFAOYSA-N
MW492.60 g/mol
LogP2.82
Rot. Bonds5

About 3-fluoro-1-[[2-(1H-indol-3-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]-N,N-dimethylpiperidin-4-amine

3-fluoro-1-[[2-(1H-indol-3-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]-N,N-dimethylpiperidin-4-amine (PubChem CID 67279564) has the molecular formula C26H33FN8O and a molecular weight of 492.60 g/mol. Its IUPAC name is 3-fluoro-1-[[2-(1H-indol-3-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]-N,N-dimethylpiperidin-4-amine.

Molecular Properties

Compound Name3-fluoro-1-[[2-(1H-indol-3-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]-N,N-dimethylpiperidin-4-amine
PubChem CID67279564
Molecular FormulaC26H33FN8O
Molecular Weight492.60 g/mol
Exact Mass492.28
IUPAC Name3-fluoro-1-[[2-(1H-indol-3-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]-N,N-dimethylpiperidin-4-amine
SMILESCN(C)C1CCN(Cc2nc3c(N4CCOCC4)nc(-c4c[nH]c5ccccc45)nc3n2C)CC1F
InChIInChI=1S/C26H33FN8O/c1-32(2)21-8-9-34(15-19(21)27)16-22-29-23-25(33(22)3)30-24(31-26(23)35-10-12-36-13-11-35)18-14-28-20-7-5-4-6-17(18)20/h4-7,14,19,21,28H,8-13,15-16H2,1-3H3
InChIKeyNAJGGPISCARGLL-UHFFFAOYSA-N
XLogP2.82
TPSA78.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[[2-(1H-indol-3-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]-N,N-dimethylpiperidin-4-amine?
The IUPAC name of 3-fluoro-1-[[2-(1H-indol-3-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]-N,N-dimethylpiperidin-4-amine (CID 67279564) is 3-fluoro-1-[[2-(1H-indol-3-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]-N,N-dimethylpiperidin-4-amine.
What is the SMILES notation for 3-fluoro-1-[[2-(1H-indol-3-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]-N,N-dimethylpiperidin-4-amine?
The canonical SMILES for 3-fluoro-1-[[2-(1H-indol-3-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]-N,N-dimethylpiperidin-4-amine is CN(C)C1CCN(Cc2nc3c(N4CCOCC4)nc(-c4c[nH]c5ccccc45)nc3n2C)CC1F.
What is the InChIKey of 3-fluoro-1-[[2-(1H-indol-3-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]-N,N-dimethylpiperidin-4-amine?
The InChIKey is NAJGGPISCARGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN8O/c1-32(2)21-8-9-34(15-19(21)27)16-22-29-23-25(33(22)3)30-24(31-26(23)35-10-12-36-13-11-35)18-14-28-20-7-5-4-6-17(18)20/h4-7,14,19,21,28H,8-13,15-16H2,1-3H3.
What are the key properties of 3-fluoro-1-[[2-(1H-indol-3-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]-N,N-dimethylpiperidin-4-amine?
3-fluoro-1-[[2-(1H-indol-3-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]-N,N-dimethylpiperidin-4-amine has a molecular weight of 492.60 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[[2-(1H-indol-3-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]-N,N-dimethylpiperidin-4-amine is sourced from PubChem (CID 67279564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).