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

C26H33FN8O — CID 59603475

IUPAC(3S,4R)-3-fluoro-1-[[2-(1H-indol-3-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]-N,N-dimethylpiperidin-4-amine
SMILESCN(C)[C@@H]1CCN(Cc2nc3c(N4CCOCC4)nc(-c4c[nH]c5ccccc45)nc3n2C)C[C@@H]1F
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/t19-,21+/m0/s1
InChIKeyNAJGGPISCARGLL-PZJWPPBQSA-N
MW492.60 g/mol
LogP2.82
Rot. Bonds5

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

(3S,4R)-3-fluoro-1-[[2-(1H-indol-3-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]-N,N-dimethylpiperidin-4-amine (PubChem CID 59603475) has the molecular formula C26H33FN8O and a molecular weight of 492.60 g/mol. Its IUPAC name is (3S,4R)-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 Name(3S,4R)-3-fluoro-1-[[2-(1H-indol-3-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]-N,N-dimethylpiperidin-4-amine
PubChem CID59603475
Molecular FormulaC26H33FN8O
Molecular Weight492.60 g/mol
Exact Mass492.28
IUPAC Name(3S,4R)-3-fluoro-1-[[2-(1H-indol-3-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]-N,N-dimethylpiperidin-4-amine
SMILESCN(C)[C@@H]1CCN(Cc2nc3c(N4CCOCC4)nc(-c4c[nH]c5ccccc45)nc3n2C)C[C@@H]1F
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/t19-,21+/m0/s1
InChIKeyNAJGGPISCARGLL-PZJWPPBQSA-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

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

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Launch Full Analysis

Related Compounds

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(2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol
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n-(2-(1h-Indol-3-yl)ethyl)-9-isopropyl-2-(5-methylpyridin-3-yl)-9h-purin-6-amine
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CID 3087469

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-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 (3S,4R)-3-fluoro-1-[[2-(1H-indol-3-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]-N,N-dimethylpiperidin-4-amine (CID 59603475) is (3S,4R)-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 (3S,4R)-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 (3S,4R)-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)[C@@H]1CCN(Cc2nc3c(N4CCOCC4)nc(-c4c[nH]c5ccccc45)nc3n2C)C[C@@H]1F.
What is the InChIKey of (3S,4R)-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-PZJWPPBQSA-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/t19-,21+/m0/s1.
What are the key properties of (3S,4R)-3-fluoro-1-[[2-(1H-indol-3-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]-N,N-dimethylpiperidin-4-amine?
(3S,4R)-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 (3S,4R)-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 59603475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).