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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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).