N-[(6-chloro-3-ethyl-1H-indol-2-yl)methyl]-9-(3-fluorophenyl)-2-piperazin-1-ylpurin-6-amine

C26H26ClFN8 — CID 123171783

IUPACN-[(6-chloro-3-ethyl-1H-indol-2-yl)methyl]-9-(3-fluorophenyl)-2-piperazin-1-ylpurin-6-amine
SMILESCCc1c(CNc2nc(N3CCNCC3)nc3c2ncn3-c2cccc(F)c2)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C26H26ClFN8/c1-2-19-20-7-6-16(27)12-21(20)32-22(19)14-30-24-23-25(34-26(33-24)35-10-8-29-9-11-35)36(15-31-23)18-5-3-4-17(28)13-18/h3-7,12-13,15,29,32H,2,8-11,14H2,1H3,(H,30,33,34)
InChIKeyILLJPSCYQZUHAY-UHFFFAOYSA-N
MW505.00 g/mol
LogP4.67
Rot. Bonds6

About N-[(6-chloro-3-ethyl-1H-indol-2-yl)methyl]-9-(3-fluorophenyl)-2-piperazin-1-ylpurin-6-amine

N-[(6-chloro-3-ethyl-1H-indol-2-yl)methyl]-9-(3-fluorophenyl)-2-piperazin-1-ylpurin-6-amine (PubChem CID 123171783) has the molecular formula C26H26ClFN8 and a molecular weight of 505.00 g/mol. Its IUPAC name is N-[(6-chloro-3-ethyl-1H-indol-2-yl)methyl]-9-(3-fluorophenyl)-2-piperazin-1-ylpurin-6-amine.

Molecular Properties

Compound NameN-[(6-chloro-3-ethyl-1H-indol-2-yl)methyl]-9-(3-fluorophenyl)-2-piperazin-1-ylpurin-6-amine
PubChem CID123171783
Molecular FormulaC26H26ClFN8
Molecular Weight505.00 g/mol
Exact Mass504.20
IUPAC NameN-[(6-chloro-3-ethyl-1H-indol-2-yl)methyl]-9-(3-fluorophenyl)-2-piperazin-1-ylpurin-6-amine
SMILESCCc1c(CNc2nc(N3CCNCC3)nc3c2ncn3-c2cccc(F)c2)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C26H26ClFN8/c1-2-19-20-7-6-16(27)12-21(20)32-22(19)14-30-24-23-25(34-26(33-24)35-10-8-29-9-11-35)36(15-31-23)18-5-3-4-17(28)13-18/h3-7,12-13,15,29,32H,2,8-11,14H2,1H3,(H,30,33,34)
InChIKeyILLJPSCYQZUHAY-UHFFFAOYSA-N
XLogP4.67
TPSA86.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.00
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

6-(4-(4-(4-chlorophenyl)piperidin-4-yl)phenyl)-9H-purine
CID 16122633
n-(2-(1h-Indol-3-yl)ethyl)-9-isopropyl-2-(5-methylpyridin-3-yl)-9h-purin-6-amine
CID 46216378
N-[(1-ethylpyrrolidin-2-yl)methyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-amine
CID 664284
7-butyl-6-(4-chlorophenyl)-5H-pyrrolo[2,3-b]pyrazine
CID 6538794
2-(4-chlorophenyl)-3H-imidazo[4,5-c]quinoline
CID 10540663
2-(4-chlorophenyl)-6-phenyl-9H-purine
CID 11529627
N-{(1s)-1-[8-Chloro-2-(3-Fluorophenyl)quinolin-3-Yl]ethyl}-9h-Purin-6-Amine
CID 57707893
6-(3-chlorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine
CID 10522705
6-(4-chlorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine
CID 10618696
(2-Chlorobenzyl)-{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amine
CID 24744107
(3-Chlorobenzyl)-{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amine
CID 24744270
4-[2-(4-Chlorophenyl)-7-dimethylaminomethylimidazo[1,2-a]pyridin-3-yl]pyrimidin-2-ylamine
CID 24745380

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3-ethyl-1H-indol-2-yl)methyl]-9-(3-fluorophenyl)-2-piperazin-1-ylpurin-6-amine?
The IUPAC name of N-[(6-chloro-3-ethyl-1H-indol-2-yl)methyl]-9-(3-fluorophenyl)-2-piperazin-1-ylpurin-6-amine (CID 123171783) is N-[(6-chloro-3-ethyl-1H-indol-2-yl)methyl]-9-(3-fluorophenyl)-2-piperazin-1-ylpurin-6-amine.
What is the SMILES notation for N-[(6-chloro-3-ethyl-1H-indol-2-yl)methyl]-9-(3-fluorophenyl)-2-piperazin-1-ylpurin-6-amine?
The canonical SMILES for N-[(6-chloro-3-ethyl-1H-indol-2-yl)methyl]-9-(3-fluorophenyl)-2-piperazin-1-ylpurin-6-amine is CCc1c(CNc2nc(N3CCNCC3)nc3c2ncn3-c2cccc(F)c2)[nH]c2cc(Cl)ccc12.
What is the InChIKey of N-[(6-chloro-3-ethyl-1H-indol-2-yl)methyl]-9-(3-fluorophenyl)-2-piperazin-1-ylpurin-6-amine?
The InChIKey is ILLJPSCYQZUHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN8/c1-2-19-20-7-6-16(27)12-21(20)32-22(19)14-30-24-23-25(34-26(33-24)35-10-8-29-9-11-35)36(15-31-23)18-5-3-4-17(28)13-18/h3-7,12-13,15,29,32H,2,8-11,14H2,1H3,(H,30,33,34).
What are the key properties of N-[(6-chloro-3-ethyl-1H-indol-2-yl)methyl]-9-(3-fluorophenyl)-2-piperazin-1-ylpurin-6-amine?
N-[(6-chloro-3-ethyl-1H-indol-2-yl)methyl]-9-(3-fluorophenyl)-2-piperazin-1-ylpurin-6-amine has a molecular weight of 505.00 g/mol, XLogP of 4.67, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3-ethyl-1H-indol-2-yl)methyl]-9-(3-fluorophenyl)-2-piperazin-1-ylpurin-6-amine is sourced from PubChem (CID 123171783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).