2-chloro-N-(3,5-dibromophenyl)-9-propan-2-ylpurin-6-amine

C14H12Br2ClN5 — CID 176909183

IUPAC2-chloro-N-(3,5-dibromophenyl)-9-propan-2-ylpurin-6-amine
SMILESCC(C)n1cnc2c(Nc3cc(Br)cc(Br)c3)nc(Cl)nc21
InChIInChI=1S/C14H12Br2ClN5/c1-7(2)22-6-18-11-12(20-14(17)21-13(11)22)19-10-4-8(15)3-9(16)5-10/h3-7H,1-2H3,(H,19,20,21)
InChIKeyJZTGRZQSINYGIC-UHFFFAOYSA-N
MW445.55 g/mol
LogP5.33
Rot. Bonds3

About 2-chloro-N-(3,5-dibromophenyl)-9-propan-2-ylpurin-6-amine

2-chloro-N-(3,5-dibromophenyl)-9-propan-2-ylpurin-6-amine (PubChem CID 176909183) has the molecular formula C14H12Br2ClN5 and a molecular weight of 445.55 g/mol. Its IUPAC name is 2-chloro-N-(3,5-dibromophenyl)-9-propan-2-ylpurin-6-amine.

Molecular Properties

Compound Name2-chloro-N-(3,5-dibromophenyl)-9-propan-2-ylpurin-6-amine
PubChem CID176909183
Molecular FormulaC14H12Br2ClN5
Molecular Weight445.55 g/mol
Exact Mass442.91
IUPAC Name2-chloro-N-(3,5-dibromophenyl)-9-propan-2-ylpurin-6-amine
SMILESCC(C)n1cnc2c(Nc3cc(Br)cc(Br)c3)nc(Cl)nc21
InChIInChI=1S/C14H12Br2ClN5/c1-7(2)22-6-18-11-12(20-14(17)21-13(11)22)19-10-4-8(15)3-9(16)5-10/h3-7H,1-2H3,(H,19,20,21)
InChIKeyJZTGRZQSINYGIC-UHFFFAOYSA-N
XLogP5.33
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.55
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-bromo-5-(difluoromethoxy)phenyl]-2-chloro-9-propan-2-ylpurin-6-amine
CID 176909364
N-(4-bromo-2-chlorophenyl)-2-chloro-9-propan-2-ylpurin-6-amine
CID 22309638
2-chloro-N-(4-fluoro-3,5-dimethoxyphenyl)-9-propan-2-ylpurin-6-amine
CID 176909294
2-chloro-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine
CID 118073689
2-chloro-9-propan-2-yl-N-(3-pyrimidin-2-ylphenyl)purin-6-amine
CID 71745026
2-chloro-N-(1,5-dimethylpyrazol-3-yl)-9-propan-2-ylpurin-6-amine
CID 22309641
3-[(2-chloro-9-propan-2-ylpurin-6-yl)amino]-5-(trifluoromethyl)benzonitrile
CID 176909206
N-(3-bromophenyl)-2-iodo-9-propan-2-ylpurin-6-amine
CID 10647526
2-chloro-N-(1,3-dimethylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine
CID 118073626
6-N-(3-chlorophenyl)-9-propan-2-ylpurine-2,6-diamine
CID 141182611
2-chloro-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurin-6-amine
CID 90956369
9-propan-2-yl-2-N,6-N-bis(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117082482

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3,5-dibromophenyl)-9-propan-2-ylpurin-6-amine?
The IUPAC name of 2-chloro-N-(3,5-dibromophenyl)-9-propan-2-ylpurin-6-amine (CID 176909183) is 2-chloro-N-(3,5-dibromophenyl)-9-propan-2-ylpurin-6-amine.
What is the SMILES notation for 2-chloro-N-(3,5-dibromophenyl)-9-propan-2-ylpurin-6-amine?
The canonical SMILES for 2-chloro-N-(3,5-dibromophenyl)-9-propan-2-ylpurin-6-amine is CC(C)n1cnc2c(Nc3cc(Br)cc(Br)c3)nc(Cl)nc21.
What is the InChIKey of 2-chloro-N-(3,5-dibromophenyl)-9-propan-2-ylpurin-6-amine?
The InChIKey is JZTGRZQSINYGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2ClN5/c1-7(2)22-6-18-11-12(20-14(17)21-13(11)22)19-10-4-8(15)3-9(16)5-10/h3-7H,1-2H3,(H,19,20,21).
What are the key properties of 2-chloro-N-(3,5-dibromophenyl)-9-propan-2-ylpurin-6-amine?
2-chloro-N-(3,5-dibromophenyl)-9-propan-2-ylpurin-6-amine has a molecular weight of 445.55 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3,5-dibromophenyl)-9-propan-2-ylpurin-6-amine is sourced from PubChem (CID 176909183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).