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

C21H15Cl2FN6 — CID 54767317

IUPACN-[1-[3,4-dichloro-1-(3-fluorophenyl)indol-2-yl]ethyl]-7H-purin-6-amine
SMILESCC(Nc1ncnc2nc[nH]c12)c1c(Cl)c2c(Cl)cccc2n1-c1cccc(F)c1
InChIInChI=1S/C21H15Cl2FN6/c1-11(29-21-18-20(26-9-25-18)27-10-28-21)19-17(23)16-14(22)6-3-7-15(16)30(19)13-5-2-4-12(24)8-13/h2-11H,1H3,(H2,25,26,27,28,29)
InChIKeyHENXOEGHWGBOFH-UHFFFAOYSA-N
MW441.30 g/mol
LogP5.92
Rot. Bonds4

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

N-[1-[3,4-dichloro-1-(3-fluorophenyl)indol-2-yl]ethyl]-7H-purin-6-amine (PubChem CID 54767317) has the molecular formula C21H15Cl2FN6 and a molecular weight of 441.30 g/mol. Its IUPAC name is N-[1-[3,4-dichloro-1-(3-fluorophenyl)indol-2-yl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[1-[3,4-dichloro-1-(3-fluorophenyl)indol-2-yl]ethyl]-7H-purin-6-amine
PubChem CID54767317
Molecular FormulaC21H15Cl2FN6
Molecular Weight441.30 g/mol
Exact Mass440.07
IUPAC NameN-[1-[3,4-dichloro-1-(3-fluorophenyl)indol-2-yl]ethyl]-7H-purin-6-amine
SMILESCC(Nc1ncnc2nc[nH]c12)c1c(Cl)c2c(Cl)cccc2n1-c1cccc(F)c1
InChIInChI=1S/C21H15Cl2FN6/c1-11(29-21-18-20(26-9-25-18)27-10-28-21)19-17(23)16-14(22)6-3-7-15(16)30(19)13-5-2-4-12(24)8-13/h2-11H,1H3,(H2,25,26,27,28,29)
InChIKeyHENXOEGHWGBOFH-UHFFFAOYSA-N
XLogP5.92
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.30
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[1-(3-fluorophenyl)-3-methylindol-2-yl]ethyl]-7H-purin-6-amine
CID 54767321
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-fluoro-3-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043702
N-[2-[4-chloro-1-(3-fluorophenyl)indol-2-yl]ethyl]-7H-purin-6-amine
CID 123513783
4-[[(1S)-1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]amino]-6H-pyrimido[4,5-d]pyrimidin-5-one
CID 137294839
5-chloro-6-fluoro-3-(3-fluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 118044336
8-chloro-2-(2-fluoro-3-pyridinyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 118044016
5-chloro-3-(3,5-difluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 11677104
5-chloro-3-(4-fluoroanilino)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 73331002
8-chloro-3-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-2-phenylisoquinolin-1-one
CID 50905710
2-(3,5-dichlorophenyl)-8-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 118044045
2-(3-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]-1H-isoquinolin-1-ol
CID 149417597

Frequently Asked Questions

What is the IUPAC name of N-[1-[3,4-dichloro-1-(3-fluorophenyl)indol-2-yl]ethyl]-7H-purin-6-amine?
The IUPAC name of N-[1-[3,4-dichloro-1-(3-fluorophenyl)indol-2-yl]ethyl]-7H-purin-6-amine (CID 54767317) is N-[1-[3,4-dichloro-1-(3-fluorophenyl)indol-2-yl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[1-[3,4-dichloro-1-(3-fluorophenyl)indol-2-yl]ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[1-[3,4-dichloro-1-(3-fluorophenyl)indol-2-yl]ethyl]-7H-purin-6-amine is CC(Nc1ncnc2nc[nH]c12)c1c(Cl)c2c(Cl)cccc2n1-c1cccc(F)c1.
What is the InChIKey of N-[1-[3,4-dichloro-1-(3-fluorophenyl)indol-2-yl]ethyl]-7H-purin-6-amine?
The InChIKey is HENXOEGHWGBOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2FN6/c1-11(29-21-18-20(26-9-25-18)27-10-28-21)19-17(23)16-14(22)6-3-7-15(16)30(19)13-5-2-4-12(24)8-13/h2-11H,1H3,(H2,25,26,27,28,29).
What are the key properties of N-[1-[3,4-dichloro-1-(3-fluorophenyl)indol-2-yl]ethyl]-7H-purin-6-amine?
N-[1-[3,4-dichloro-1-(3-fluorophenyl)indol-2-yl]ethyl]-7H-purin-6-amine has a molecular weight of 441.30 g/mol, XLogP of 5.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3,4-dichloro-1-(3-fluorophenyl)indol-2-yl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 54767317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).