N-(dicyclopropylmethyl)-9-[4-(difluoromethoxy)phenyl]-2,8-dimethylpurin-6-amine

C21H23F2N5O — CID 44545161

IUPACN-(dicyclopropylmethyl)-9-[4-(difluoromethoxy)phenyl]-2,8-dimethylpurin-6-amine
SMILESCc1nc(NC(C2CC2)C2CC2)c2nc(C)n(-c3ccc(OC(F)F)cc3)c2n1
InChIInChI=1S/C21H23F2N5O/c1-11-24-19(27-17(13-3-4-13)14-5-6-14)18-20(25-11)28(12(2)26-18)15-7-9-16(10-8-15)29-21(22)23/h7-10,13-14,17,21H,3-6H2,1-2H3,(H,24,25,27)
InChIKeyLUSYJWLAUDXJHL-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.63
Rot. Bonds7

About N-(dicyclopropylmethyl)-9-[4-(difluoromethoxy)phenyl]-2,8-dimethylpurin-6-amine

N-(dicyclopropylmethyl)-9-[4-(difluoromethoxy)phenyl]-2,8-dimethylpurin-6-amine (PubChem CID 44545161) has the molecular formula C21H23F2N5O and a molecular weight of 399.45 g/mol. Its IUPAC name is N-(dicyclopropylmethyl)-9-[4-(difluoromethoxy)phenyl]-2,8-dimethylpurin-6-amine.

Molecular Properties

Compound NameN-(dicyclopropylmethyl)-9-[4-(difluoromethoxy)phenyl]-2,8-dimethylpurin-6-amine
PubChem CID44545161
Molecular FormulaC21H23F2N5O
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC NameN-(dicyclopropylmethyl)-9-[4-(difluoromethoxy)phenyl]-2,8-dimethylpurin-6-amine
SMILESCc1nc(NC(C2CC2)C2CC2)c2nc(C)n(-c3ccc(OC(F)F)cc3)c2n1
InChIInChI=1S/C21H23F2N5O/c1-11-24-19(27-17(13-3-4-13)14-5-6-14)18-20(25-11)28(12(2)26-18)15-7-9-16(10-8-15)29-21(22)23/h7-10,13-14,17,21H,3-6H2,1-2H3,(H,24,25,27)
InChIKeyLUSYJWLAUDXJHL-UHFFFAOYSA-N
XLogP4.63
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(dicyclopropylmethyl)-9-[4-(difluoromethoxy)phenyl]-2,8-dimethylpurin-6-amine?
The IUPAC name of N-(dicyclopropylmethyl)-9-[4-(difluoromethoxy)phenyl]-2,8-dimethylpurin-6-amine (CID 44545161) is N-(dicyclopropylmethyl)-9-[4-(difluoromethoxy)phenyl]-2,8-dimethylpurin-6-amine.
What is the SMILES notation for N-(dicyclopropylmethyl)-9-[4-(difluoromethoxy)phenyl]-2,8-dimethylpurin-6-amine?
The canonical SMILES for N-(dicyclopropylmethyl)-9-[4-(difluoromethoxy)phenyl]-2,8-dimethylpurin-6-amine is Cc1nc(NC(C2CC2)C2CC2)c2nc(C)n(-c3ccc(OC(F)F)cc3)c2n1.
What is the InChIKey of N-(dicyclopropylmethyl)-9-[4-(difluoromethoxy)phenyl]-2,8-dimethylpurin-6-amine?
The InChIKey is LUSYJWLAUDXJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5O/c1-11-24-19(27-17(13-3-4-13)14-5-6-14)18-20(25-11)28(12(2)26-18)15-7-9-16(10-8-15)29-21(22)23/h7-10,13-14,17,21H,3-6H2,1-2H3,(H,24,25,27).
What are the key properties of N-(dicyclopropylmethyl)-9-[4-(difluoromethoxy)phenyl]-2,8-dimethylpurin-6-amine?
N-(dicyclopropylmethyl)-9-[4-(difluoromethoxy)phenyl]-2,8-dimethylpurin-6-amine has a molecular weight of 399.45 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(dicyclopropylmethyl)-9-[4-(difluoromethoxy)phenyl]-2,8-dimethylpurin-6-amine is sourced from PubChem (CID 44545161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).