N-(3-bromo-4-chloro-5-methoxyphenyl)-2-chloro-9-(3-fluoropropyl)purin-6-amine

C15H13BrCl2FN5O — CID 176909219

IUPACN-(3-bromo-4-chloro-5-methoxyphenyl)-2-chloro-9-(3-fluoropropyl)purin-6-amine
SMILESCOc1cc(Nc2nc(Cl)nc3c2ncn3CCCF)cc(Br)c1Cl
InChIInChI=1S/C15H13BrCl2FN5O/c1-25-10-6-8(5-9(16)11(10)17)21-13-12-14(23-15(18)22-13)24(7-20-12)4-2-3-19/h5-7H,2-4H2,1H3,(H,21,22,23)
InChIKeyHVZOZXZLJGCQCV-UHFFFAOYSA-N
MW449.11 g/mol
LogP5.01
Rot. Bonds6

About N-(3-bromo-4-chloro-5-methoxyphenyl)-2-chloro-9-(3-fluoropropyl)purin-6-amine

N-(3-bromo-4-chloro-5-methoxyphenyl)-2-chloro-9-(3-fluoropropyl)purin-6-amine (PubChem CID 176909219) has the molecular formula C15H13BrCl2FN5O and a molecular weight of 449.11 g/mol. Its IUPAC name is N-(3-bromo-4-chloro-5-methoxyphenyl)-2-chloro-9-(3-fluoropropyl)purin-6-amine.

Molecular Properties

Compound NameN-(3-bromo-4-chloro-5-methoxyphenyl)-2-chloro-9-(3-fluoropropyl)purin-6-amine
PubChem CID176909219
Molecular FormulaC15H13BrCl2FN5O
Molecular Weight449.11 g/mol
Exact Mass446.97
IUPAC NameN-(3-bromo-4-chloro-5-methoxyphenyl)-2-chloro-9-(3-fluoropropyl)purin-6-amine
SMILESCOc1cc(Nc2nc(Cl)nc3c2ncn3CCCF)cc(Br)c1Cl
InChIInChI=1S/C15H13BrCl2FN5O/c1-25-10-6-8(5-9(16)11(10)17)21-13-12-14(23-15(18)22-13)24(7-20-12)4-2-3-19/h5-7H,2-4H2,1H3,(H,21,22,23)
InChIKeyHVZOZXZLJGCQCV-UHFFFAOYSA-N
XLogP5.01
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.11
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[6-(3-bromo-4-chloro-5-methoxyanilino)-9-(3-methoxypropyl)purin-2-yl]amino]cyclohexan-1-ol
CID 176909396
2-chloro-N-(4-fluoro-3,5-dimethoxyphenyl)-9-propan-2-ylpurin-6-amine
CID 176909294
9-(3-bromopropyl)-2-chloro-6-methoxypurine
CID 87244085
2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-9-propylpurin-6-amine
CID 18002244
4-[[6-(3-bromo-4-chloro-5-methoxyanilino)-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol
CID 176909270
9-butyl-2-chloro-N-methylpurin-6-amine
CID 142222305
2-chloro-N-(4-methoxy-2,6-dimethylphenyl)-9-[(4-methoxyphenyl)methyl]purin-6-amine
CID 56930431
9-benzyl-2-chloro-N-phenylpurin-6-amine;hydrochloride
CID 127258073
2-chloro-N-(3-chlorophenyl)-9-ethylpurin-6-amine
CID 11001320
2-chloro-N-(3,5-dibromophenyl)-9-propan-2-ylpurin-6-amine
CID 176909183
9-benzyl-2-chloro-N-(3-propan-2-yloxyphenyl)purin-6-amine
CID 5271944
N-[3-bromo-5-(difluoromethoxy)phenyl]-2-chloro-9-propan-2-ylpurin-6-amine
CID 176909364

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-chloro-5-methoxyphenyl)-2-chloro-9-(3-fluoropropyl)purin-6-amine?
The IUPAC name of N-(3-bromo-4-chloro-5-methoxyphenyl)-2-chloro-9-(3-fluoropropyl)purin-6-amine (CID 176909219) is N-(3-bromo-4-chloro-5-methoxyphenyl)-2-chloro-9-(3-fluoropropyl)purin-6-amine.
What is the SMILES notation for N-(3-bromo-4-chloro-5-methoxyphenyl)-2-chloro-9-(3-fluoropropyl)purin-6-amine?
The canonical SMILES for N-(3-bromo-4-chloro-5-methoxyphenyl)-2-chloro-9-(3-fluoropropyl)purin-6-amine is COc1cc(Nc2nc(Cl)nc3c2ncn3CCCF)cc(Br)c1Cl.
What is the InChIKey of N-(3-bromo-4-chloro-5-methoxyphenyl)-2-chloro-9-(3-fluoropropyl)purin-6-amine?
The InChIKey is HVZOZXZLJGCQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrCl2FN5O/c1-25-10-6-8(5-9(16)11(10)17)21-13-12-14(23-15(18)22-13)24(7-20-12)4-2-3-19/h5-7H,2-4H2,1H3,(H,21,22,23).
What are the key properties of N-(3-bromo-4-chloro-5-methoxyphenyl)-2-chloro-9-(3-fluoropropyl)purin-6-amine?
N-(3-bromo-4-chloro-5-methoxyphenyl)-2-chloro-9-(3-fluoropropyl)purin-6-amine has a molecular weight of 449.11 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-chloro-5-methoxyphenyl)-2-chloro-9-(3-fluoropropyl)purin-6-amine is sourced from PubChem (CID 176909219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).