N-[3-bromo-5-(difluoromethoxy)phenyl]-2-chloro-9-propan-2-ylpurin-6-amine

C15H13BrClF2N5O — CID 176909364

IUPACN-[3-bromo-5-(difluoromethoxy)phenyl]-2-chloro-9-propan-2-ylpurin-6-amine
SMILESCC(C)n1cnc2c(Nc3cc(Br)cc(OC(F)F)c3)nc(Cl)nc21
InChIInChI=1S/C15H13BrClF2N5O/c1-7(2)24-6-20-11-12(22-14(17)23-13(11)24)21-9-3-8(16)4-10(5-9)25-15(18)19/h3-7,15H,1-2H3,(H,21,22,23)
InChIKeyYDMBQWPZFUHDPH-UHFFFAOYSA-N
MW432.66 g/mol
LogP5.17
Rot. Bonds5

About N-[3-bromo-5-(difluoromethoxy)phenyl]-2-chloro-9-propan-2-ylpurin-6-amine

N-[3-bromo-5-(difluoromethoxy)phenyl]-2-chloro-9-propan-2-ylpurin-6-amine (PubChem CID 176909364) has the molecular formula C15H13BrClF2N5O and a molecular weight of 432.66 g/mol. Its IUPAC name is N-[3-bromo-5-(difluoromethoxy)phenyl]-2-chloro-9-propan-2-ylpurin-6-amine.

Molecular Properties

Compound NameN-[3-bromo-5-(difluoromethoxy)phenyl]-2-chloro-9-propan-2-ylpurin-6-amine
PubChem CID176909364
Molecular FormulaC15H13BrClF2N5O
Molecular Weight432.66 g/mol
Exact Mass431.00
IUPAC NameN-[3-bromo-5-(difluoromethoxy)phenyl]-2-chloro-9-propan-2-ylpurin-6-amine
SMILESCC(C)n1cnc2c(Nc3cc(Br)cc(OC(F)F)c3)nc(Cl)nc21
InChIInChI=1S/C15H13BrClF2N5O/c1-7(2)24-6-20-11-12(22-14(17)23-13(11)24)21-9-3-8(16)4-10(5-9)25-15(18)19/h3-7,15H,1-2H3,(H,21,22,23)
InChIKeyYDMBQWPZFUHDPH-UHFFFAOYSA-N
XLogP5.17
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.66
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-N-(3,5-dibromophenyl)-9-propan-2-ylpurin-6-amine
CID 176909183
4-[[6-[3-bromo-5-(difluoromethoxy)anilino]-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol
CID 176909352
2-chloro-N-(4-fluoro-3,5-dimethoxyphenyl)-9-propan-2-ylpurin-6-amine
CID 176909294
N-(4-bromo-2-chlorophenyl)-2-chloro-9-propan-2-ylpurin-6-amine
CID 22309638
2-chloro-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine
CID 118073689
3-[(2-chloro-9-propan-2-ylpurin-6-yl)amino]-5-(trifluoromethyl)benzonitrile
CID 176909206
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
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
N-[(2-bromo-6-fluorophenyl)methyl]-2-chloro-9-propan-2-ylpurin-6-amine
CID 52917490
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 N-[3-bromo-5-(difluoromethoxy)phenyl]-2-chloro-9-propan-2-ylpurin-6-amine?
The IUPAC name of N-[3-bromo-5-(difluoromethoxy)phenyl]-2-chloro-9-propan-2-ylpurin-6-amine (CID 176909364) is N-[3-bromo-5-(difluoromethoxy)phenyl]-2-chloro-9-propan-2-ylpurin-6-amine.
What is the SMILES notation for N-[3-bromo-5-(difluoromethoxy)phenyl]-2-chloro-9-propan-2-ylpurin-6-amine?
The canonical SMILES for N-[3-bromo-5-(difluoromethoxy)phenyl]-2-chloro-9-propan-2-ylpurin-6-amine is CC(C)n1cnc2c(Nc3cc(Br)cc(OC(F)F)c3)nc(Cl)nc21.
What is the InChIKey of N-[3-bromo-5-(difluoromethoxy)phenyl]-2-chloro-9-propan-2-ylpurin-6-amine?
The InChIKey is YDMBQWPZFUHDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClF2N5O/c1-7(2)24-6-20-11-12(22-14(17)23-13(11)24)21-9-3-8(16)4-10(5-9)25-15(18)19/h3-7,15H,1-2H3,(H,21,22,23).
What are the key properties of N-[3-bromo-5-(difluoromethoxy)phenyl]-2-chloro-9-propan-2-ylpurin-6-amine?
N-[3-bromo-5-(difluoromethoxy)phenyl]-2-chloro-9-propan-2-ylpurin-6-amine has a molecular weight of 432.66 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-5-(difluoromethoxy)phenyl]-2-chloro-9-propan-2-ylpurin-6-amine is sourced from PubChem (CID 176909364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).