9-[[5-chloro-2-[[(2-chloro-5-fluorophenyl)methylamino]methyl]-1H-indol-7-yl]methyl]purin-6-amine

C22H18Cl2FN7 — CID 129244367

IUPAC9-[[5-chloro-2-[[(2-chloro-5-fluorophenyl)methylamino]methyl]-1H-indol-7-yl]methyl]purin-6-amine
SMILESNc1ncnc2c1ncn2Cc1cc(Cl)cc2cc(CNCc3cc(F)ccc3Cl)[nH]c12
InChIInChI=1S/C22H18Cl2FN7/c23-15-3-12-6-17(8-27-7-13-5-16(25)1-2-18(13)24)31-19(12)14(4-15)9-32-11-30-20-21(26)28-10-29-22(20)32/h1-6,10-11,27,31H,7-9H2,(H2,26,28,29)
InChIKeyVMRHFYYXAKXBGQ-UHFFFAOYSA-N
MW470.34 g/mol
LogP4.67
Rot. Bonds6

About 9-[[5-chloro-2-[[(2-chloro-5-fluorophenyl)methylamino]methyl]-1H-indol-7-yl]methyl]purin-6-amine

9-[[5-chloro-2-[[(2-chloro-5-fluorophenyl)methylamino]methyl]-1H-indol-7-yl]methyl]purin-6-amine (PubChem CID 129244367) has the molecular formula C22H18Cl2FN7 and a molecular weight of 470.34 g/mol. Its IUPAC name is 9-[[5-chloro-2-[[(2-chloro-5-fluorophenyl)methylamino]methyl]-1H-indol-7-yl]methyl]purin-6-amine.

Molecular Properties

Compound Name9-[[5-chloro-2-[[(2-chloro-5-fluorophenyl)methylamino]methyl]-1H-indol-7-yl]methyl]purin-6-amine
PubChem CID129244367
Molecular FormulaC22H18Cl2FN7
Molecular Weight470.34 g/mol
Exact Mass469.10
IUPAC Name9-[[5-chloro-2-[[(2-chloro-5-fluorophenyl)methylamino]methyl]-1H-indol-7-yl]methyl]purin-6-amine
SMILESNc1ncnc2c1ncn2Cc1cc(Cl)cc2cc(CNCc3cc(F)ccc3Cl)[nH]c12
InChIInChI=1S/C22H18Cl2FN7/c23-15-3-12-6-17(8-27-7-13-5-16(25)1-2-18(13)24)31-19(12)14(4-15)9-32-11-30-20-21(26)28-10-29-22(20)32/h1-6,10-11,27,31H,7-9H2,(H2,26,28,29)
InChIKeyVMRHFYYXAKXBGQ-UHFFFAOYSA-N
XLogP4.67
TPSA97.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.34
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 9-[[5-chloro-2-[[(2-chloro-5-fluorophenyl)methylamino]methyl]-1H-indol-7-yl]methyl]purin-6-amine with MolForge

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Related Compounds

N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-fluorobenzamide
CID 129243958
tert-butyl 2-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methylamino]acetate
CID 140791648
N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]butanamide
CID 129244077
N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-methylbenzamide
CID 129244563
N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-4-cyanobenzamide
CID 129244569
N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-1H-indazole-5-carboxamide
CID 129244743
N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-1H-indazole-6-carboxamide
CID 129244550
1-[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]ethanone
CID 129244342
(2R)-2-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methylcarbamoyl]pyrrolidine-1-carboxylic acid
CID 129244508
N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-1,2,3-trimethylindole-5-carboxamide
CID 129244036
N-[[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]methyl]-5-cyclopropyl-3-methyl-1,2-oxazole-4-carboxamide
CID 129244270
9-[[2-(aminomethyl)-5-phenyl-1H-indol-7-yl]methyl]purin-6-amine
CID 129244413

Frequently Asked Questions

What is the IUPAC name of 9-[[5-chloro-2-[[(2-chloro-5-fluorophenyl)methylamino]methyl]-1H-indol-7-yl]methyl]purin-6-amine?
The IUPAC name of 9-[[5-chloro-2-[[(2-chloro-5-fluorophenyl)methylamino]methyl]-1H-indol-7-yl]methyl]purin-6-amine (CID 129244367) is 9-[[5-chloro-2-[[(2-chloro-5-fluorophenyl)methylamino]methyl]-1H-indol-7-yl]methyl]purin-6-amine.
What is the SMILES notation for 9-[[5-chloro-2-[[(2-chloro-5-fluorophenyl)methylamino]methyl]-1H-indol-7-yl]methyl]purin-6-amine?
The canonical SMILES for 9-[[5-chloro-2-[[(2-chloro-5-fluorophenyl)methylamino]methyl]-1H-indol-7-yl]methyl]purin-6-amine is Nc1ncnc2c1ncn2Cc1cc(Cl)cc2cc(CNCc3cc(F)ccc3Cl)[nH]c12.
What is the InChIKey of 9-[[5-chloro-2-[[(2-chloro-5-fluorophenyl)methylamino]methyl]-1H-indol-7-yl]methyl]purin-6-amine?
The InChIKey is VMRHFYYXAKXBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2FN7/c23-15-3-12-6-17(8-27-7-13-5-16(25)1-2-18(13)24)31-19(12)14(4-15)9-32-11-30-20-21(26)28-10-29-22(20)32/h1-6,10-11,27,31H,7-9H2,(H2,26,28,29).
What are the key properties of 9-[[5-chloro-2-[[(2-chloro-5-fluorophenyl)methylamino]methyl]-1H-indol-7-yl]methyl]purin-6-amine?
9-[[5-chloro-2-[[(2-chloro-5-fluorophenyl)methylamino]methyl]-1H-indol-7-yl]methyl]purin-6-amine has a molecular weight of 470.34 g/mol, XLogP of 4.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[5-chloro-2-[[(2-chloro-5-fluorophenyl)methylamino]methyl]-1H-indol-7-yl]methyl]purin-6-amine is sourced from PubChem (CID 129244367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).