N-[2-[4-chloro-1-(3-fluorophenyl)indol-2-yl]ethyl]-7H-purin-6-amine

C21H16ClFN6 — CID 123513783

IUPACN-[2-[4-chloro-1-(3-fluorophenyl)indol-2-yl]ethyl]-7H-purin-6-amine
SMILESFc1cccc(-n2c(CCNc3ncnc4nc[nH]c34)cc3c(Cl)cccc32)c1
InChIInChI=1S/C21H16ClFN6/c22-17-5-2-6-18-16(17)10-15(29(18)14-4-1-3-13(23)9-14)7-8-24-20-19-21(26-11-25-19)28-12-27-20/h1-6,9-12H,7-8H2,(H2,24,25,26,27,28)
InChIKeyKMPLZAIBPJHMHZ-UHFFFAOYSA-N
MW406.85 g/mol
LogP4.74
Rot. Bonds5

About N-[2-[4-chloro-1-(3-fluorophenyl)indol-2-yl]ethyl]-7H-purin-6-amine

N-[2-[4-chloro-1-(3-fluorophenyl)indol-2-yl]ethyl]-7H-purin-6-amine (PubChem CID 123513783) has the molecular formula C21H16ClFN6 and a molecular weight of 406.85 g/mol. Its IUPAC name is N-[2-[4-chloro-1-(3-fluorophenyl)indol-2-yl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[2-[4-chloro-1-(3-fluorophenyl)indol-2-yl]ethyl]-7H-purin-6-amine
PubChem CID123513783
Molecular FormulaC21H16ClFN6
Molecular Weight406.85 g/mol
Exact Mass406.11
IUPAC NameN-[2-[4-chloro-1-(3-fluorophenyl)indol-2-yl]ethyl]-7H-purin-6-amine
SMILESFc1cccc(-n2c(CCNc3ncnc4nc[nH]c34)cc3c(Cl)cccc32)c1
InChIInChI=1S/C21H16ClFN6/c22-17-5-2-6-18-16(17)10-15(29(18)14-4-1-3-13(23)9-14)7-8-24-20-19-21(26-11-25-19)28-12-27-20/h1-6,9-12H,7-8H2,(H2,24,25,26,27,28)
InChIKeyKMPLZAIBPJHMHZ-UHFFFAOYSA-N
XLogP4.74
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.85
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[3,4-dichloro-1-(3-fluorophenyl)indol-2-yl]ethyl]-7H-purin-6-amine
CID 54767317
N-[1-[1-(3-fluorophenyl)-3-methylindol-2-yl]ethyl]-7H-purin-6-amine
CID 54767321
N-[2-[8-chloro-2-(2-fluorophenyl)quinolin-3-yl]ethyl]-7H-purin-6-amine
CID 69046602
5-chloro-3-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73053371
5-chloro-2-(3-fluorophenyl)-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]benzonitrile
CID 88540381
N-[2-(3-fluorophenyl)-2-methylpropyl]-7H-purin-6-amine
CID 133308417
2-(3-fluorophenyl)-N-[2-(7H-purin-6-ylamino)ethyl]acetamide
CID 51102003
N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-7H-purin-6-amine
CID 39801917
N-[2-[5-ethyl-8-(3-fluorophenyl)quinolin-7-yl]ethyl]-7H-purin-6-amine
CID 87328911
N-[2-(3-methylphenyl)ethyl]-7H-purin-6-amine
CID 62314113
2-chloro-N-[2-(3-fluorophenyl)ethyl]-7H-purin-6-amine
CID 104697506
3-(3-fluorophenyl)-2-[2-(7H-purin-6-ylamino)ethyl]chromen-4-one
CID 66579107

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-chloro-1-(3-fluorophenyl)indol-2-yl]ethyl]-7H-purin-6-amine?
The IUPAC name of N-[2-[4-chloro-1-(3-fluorophenyl)indol-2-yl]ethyl]-7H-purin-6-amine (CID 123513783) is N-[2-[4-chloro-1-(3-fluorophenyl)indol-2-yl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[2-[4-chloro-1-(3-fluorophenyl)indol-2-yl]ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[2-[4-chloro-1-(3-fluorophenyl)indol-2-yl]ethyl]-7H-purin-6-amine is Fc1cccc(-n2c(CCNc3ncnc4nc[nH]c34)cc3c(Cl)cccc32)c1.
What is the InChIKey of N-[2-[4-chloro-1-(3-fluorophenyl)indol-2-yl]ethyl]-7H-purin-6-amine?
The InChIKey is KMPLZAIBPJHMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN6/c22-17-5-2-6-18-16(17)10-15(29(18)14-4-1-3-13(23)9-14)7-8-24-20-19-21(26-11-25-19)28-12-27-20/h1-6,9-12H,7-8H2,(H2,24,25,26,27,28).
What are the key properties of N-[2-[4-chloro-1-(3-fluorophenyl)indol-2-yl]ethyl]-7H-purin-6-amine?
N-[2-[4-chloro-1-(3-fluorophenyl)indol-2-yl]ethyl]-7H-purin-6-amine has a molecular weight of 406.85 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-chloro-1-(3-fluorophenyl)indol-2-yl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 123513783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).