N-(4-bromo-2-chlorophenyl)-2-chloro-9-propan-2-ylpurin-6-amine

C14H12BrCl2N5 — CID 22309638

IUPACN-(4-bromo-2-chlorophenyl)-2-chloro-9-propan-2-ylpurin-6-amine
SMILESCC(C)n1cnc2c(Nc3ccc(Br)cc3Cl)nc(Cl)nc21
InChIInChI=1S/C14H12BrCl2N5/c1-7(2)22-6-18-11-12(20-14(17)21-13(11)22)19-10-4-3-8(15)5-9(10)16/h3-7H,1-2H3,(H,19,20,21)
InChIKeyFSBJBIRZNJWWJE-UHFFFAOYSA-N
MW401.10 g/mol
LogP5.22
Rot. Bonds3

About N-(4-bromo-2-chlorophenyl)-2-chloro-9-propan-2-ylpurin-6-amine

N-(4-bromo-2-chlorophenyl)-2-chloro-9-propan-2-ylpurin-6-amine (PubChem CID 22309638) has the molecular formula C14H12BrCl2N5 and a molecular weight of 401.10 g/mol. Its IUPAC name is N-(4-bromo-2-chlorophenyl)-2-chloro-9-propan-2-ylpurin-6-amine.

Molecular Properties

Compound NameN-(4-bromo-2-chlorophenyl)-2-chloro-9-propan-2-ylpurin-6-amine
PubChem CID22309638
Molecular FormulaC14H12BrCl2N5
Molecular Weight401.10 g/mol
Exact Mass398.97
IUPAC NameN-(4-bromo-2-chlorophenyl)-2-chloro-9-propan-2-ylpurin-6-amine
SMILESCC(C)n1cnc2c(Nc3ccc(Br)cc3Cl)nc(Cl)nc21
InChIInChI=1S/C14H12BrCl2N5/c1-7(2)22-6-18-11-12(20-14(17)21-13(11)22)19-10-4-3-8(15)5-9(10)16/h3-7H,1-2H3,(H,19,20,21)
InChIKeyFSBJBIRZNJWWJE-UHFFFAOYSA-N
XLogP5.22
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.10
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-(3,5-dibromophenyl)-9-propan-2-ylpurin-6-amine
CID 176909183
2-chloro-N-(1,5-dimethylpyrazol-3-yl)-9-propan-2-ylpurin-6-amine
CID 22309641
N-[3-bromo-5-(difluoromethoxy)phenyl]-2-chloro-9-propan-2-ylpurin-6-amine
CID 176909364
2-chloro-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine
CID 118073689
2-chloro-N-(1,3-dimethylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine
CID 118073626
2-chloro-9-propan-2-yl-N-(3-pyrimidin-2-ylphenyl)purin-6-amine
CID 71745026
2-chloro-N-(4-fluoro-3,5-dimethoxyphenyl)-9-propan-2-ylpurin-6-amine
CID 176909294
N-(3-bromophenyl)-2-iodo-9-propan-2-ylpurin-6-amine
CID 10647526
3-[(2-chloro-9-propan-2-ylpurin-6-yl)amino]-5-(trifluoromethyl)benzonitrile
CID 176909206
2-chloro-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurin-6-amine
CID 90956369
N-[(2-bromo-6-fluorophenyl)methyl]-2-chloro-9-propan-2-ylpurin-6-amine
CID 52917490
6-N-(3-chlorophenyl)-9-propan-2-ylpurine-2,6-diamine
CID 141182611

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-chlorophenyl)-2-chloro-9-propan-2-ylpurin-6-amine?
The IUPAC name of N-(4-bromo-2-chlorophenyl)-2-chloro-9-propan-2-ylpurin-6-amine (CID 22309638) is N-(4-bromo-2-chlorophenyl)-2-chloro-9-propan-2-ylpurin-6-amine.
What is the SMILES notation for N-(4-bromo-2-chlorophenyl)-2-chloro-9-propan-2-ylpurin-6-amine?
The canonical SMILES for N-(4-bromo-2-chlorophenyl)-2-chloro-9-propan-2-ylpurin-6-amine is CC(C)n1cnc2c(Nc3ccc(Br)cc3Cl)nc(Cl)nc21.
What is the InChIKey of N-(4-bromo-2-chlorophenyl)-2-chloro-9-propan-2-ylpurin-6-amine?
The InChIKey is FSBJBIRZNJWWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrCl2N5/c1-7(2)22-6-18-11-12(20-14(17)21-13(11)22)19-10-4-3-8(15)5-9(10)16/h3-7H,1-2H3,(H,19,20,21).
What are the key properties of N-(4-bromo-2-chlorophenyl)-2-chloro-9-propan-2-ylpurin-6-amine?
N-(4-bromo-2-chlorophenyl)-2-chloro-9-propan-2-ylpurin-6-amine has a molecular weight of 401.10 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-chlorophenyl)-2-chloro-9-propan-2-ylpurin-6-amine is sourced from PubChem (CID 22309638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).