N-benzyl-2-chloro-9-[(2,6-difluoro-3-methylphenyl)methyl]purin-6-amine

C20H16ClF2N5 — CID 89199326

IUPACN-benzyl-2-chloro-9-[(2,6-difluoro-3-methylphenyl)methyl]purin-6-amine
SMILESCc1ccc(F)c(Cn2cnc3c(NCc4ccccc4)nc(Cl)nc32)c1F
InChIInChI=1S/C20H16ClF2N5/c1-12-7-8-15(22)14(16(12)23)10-28-11-25-17-18(26-20(21)27-19(17)28)24-9-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,24,26,27)
InChIKeyHYIUICLTPZXFQN-UHFFFAOYSA-N
MW399.83 g/mol
LogP4.73
Rot. Bonds5

About N-benzyl-2-chloro-9-[(2,6-difluoro-3-methylphenyl)methyl]purin-6-amine

N-benzyl-2-chloro-9-[(2,6-difluoro-3-methylphenyl)methyl]purin-6-amine (PubChem CID 89199326) has the molecular formula C20H16ClF2N5 and a molecular weight of 399.83 g/mol. Its IUPAC name is N-benzyl-2-chloro-9-[(2,6-difluoro-3-methylphenyl)methyl]purin-6-amine.

Molecular Properties

Compound NameN-benzyl-2-chloro-9-[(2,6-difluoro-3-methylphenyl)methyl]purin-6-amine
PubChem CID89199326
Molecular FormulaC20H16ClF2N5
Molecular Weight399.83 g/mol
Exact Mass399.11
IUPAC NameN-benzyl-2-chloro-9-[(2,6-difluoro-3-methylphenyl)methyl]purin-6-amine
SMILESCc1ccc(F)c(Cn2cnc3c(NCc4ccccc4)nc(Cl)nc32)c1F
InChIInChI=1S/C20H16ClF2N5/c1-12-7-8-15(22)14(16(12)23)10-28-11-25-17-18(26-20(21)27-19(17)28)24-9-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,24,26,27)
InChIKeyHYIUICLTPZXFQN-UHFFFAOYSA-N
XLogP4.73
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-chloro-9-[(2,6-difluoro-3-methylphenyl)methyl]purin-6-amine?
The IUPAC name of N-benzyl-2-chloro-9-[(2,6-difluoro-3-methylphenyl)methyl]purin-6-amine (CID 89199326) is N-benzyl-2-chloro-9-[(2,6-difluoro-3-methylphenyl)methyl]purin-6-amine.
What is the SMILES notation for N-benzyl-2-chloro-9-[(2,6-difluoro-3-methylphenyl)methyl]purin-6-amine?
The canonical SMILES for N-benzyl-2-chloro-9-[(2,6-difluoro-3-methylphenyl)methyl]purin-6-amine is Cc1ccc(F)c(Cn2cnc3c(NCc4ccccc4)nc(Cl)nc32)c1F.
What is the InChIKey of N-benzyl-2-chloro-9-[(2,6-difluoro-3-methylphenyl)methyl]purin-6-amine?
The InChIKey is HYIUICLTPZXFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF2N5/c1-12-7-8-15(22)14(16(12)23)10-28-11-25-17-18(26-20(21)27-19(17)28)24-9-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,24,26,27).
What are the key properties of N-benzyl-2-chloro-9-[(2,6-difluoro-3-methylphenyl)methyl]purin-6-amine?
N-benzyl-2-chloro-9-[(2,6-difluoro-3-methylphenyl)methyl]purin-6-amine has a molecular weight of 399.83 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-chloro-9-[(2,6-difluoro-3-methylphenyl)methyl]purin-6-amine is sourced from PubChem (CID 89199326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).