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

C21H22F3N5O — CID 44545396

IUPACN-(dicyclopropylmethyl)-9-[4-(difluoromethoxy)-2-fluorophenyl]-2,8-dimethylpurin-6-amine
SMILESCc1nc(NC(C2CC2)C2CC2)c2nc(C)n(-c3ccc(OC(F)F)cc3F)c2n1
InChIInChI=1S/C21H22F3N5O/c1-10-25-19(28-17(12-3-4-12)13-5-6-13)18-20(26-10)29(11(2)27-18)16-8-7-14(9-15(16)22)30-21(23)24/h7-9,12-13,17,21H,3-6H2,1-2H3,(H,25,26,28)
InChIKeyUSZQGCIVJJMEQO-UHFFFAOYSA-N
MW417.44 g/mol
LogP4.77
Rot. Bonds7

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

N-(dicyclopropylmethyl)-9-[4-(difluoromethoxy)-2-fluorophenyl]-2,8-dimethylpurin-6-amine (PubChem CID 44545396) has the molecular formula C21H22F3N5O and a molecular weight of 417.44 g/mol. Its IUPAC name is N-(dicyclopropylmethyl)-9-[4-(difluoromethoxy)-2-fluorophenyl]-2,8-dimethylpurin-6-amine.

Molecular Properties

Compound NameN-(dicyclopropylmethyl)-9-[4-(difluoromethoxy)-2-fluorophenyl]-2,8-dimethylpurin-6-amine
PubChem CID44545396
Molecular FormulaC21H22F3N5O
Molecular Weight417.44 g/mol
Exact Mass417.18
IUPAC NameN-(dicyclopropylmethyl)-9-[4-(difluoromethoxy)-2-fluorophenyl]-2,8-dimethylpurin-6-amine
SMILESCc1nc(NC(C2CC2)C2CC2)c2nc(C)n(-c3ccc(OC(F)F)cc3F)c2n1
InChIInChI=1S/C21H22F3N5O/c1-10-25-19(28-17(12-3-4-12)13-5-6-13)18-20(26-10)29(11(2)27-18)16-8-7-14(9-15(16)22)30-21(23)24/h7-9,12-13,17,21H,3-6H2,1-2H3,(H,25,26,28)
InChIKeyUSZQGCIVJJMEQO-UHFFFAOYSA-N
XLogP4.77
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.77
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)-2-fluorophenyl]-2,8-dimethylpurin-6-amine?
The IUPAC name of N-(dicyclopropylmethyl)-9-[4-(difluoromethoxy)-2-fluorophenyl]-2,8-dimethylpurin-6-amine (CID 44545396) is N-(dicyclopropylmethyl)-9-[4-(difluoromethoxy)-2-fluorophenyl]-2,8-dimethylpurin-6-amine.
What is the SMILES notation for N-(dicyclopropylmethyl)-9-[4-(difluoromethoxy)-2-fluorophenyl]-2,8-dimethylpurin-6-amine?
The canonical SMILES for N-(dicyclopropylmethyl)-9-[4-(difluoromethoxy)-2-fluorophenyl]-2,8-dimethylpurin-6-amine is Cc1nc(NC(C2CC2)C2CC2)c2nc(C)n(-c3ccc(OC(F)F)cc3F)c2n1.
What is the InChIKey of N-(dicyclopropylmethyl)-9-[4-(difluoromethoxy)-2-fluorophenyl]-2,8-dimethylpurin-6-amine?
The InChIKey is USZQGCIVJJMEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O/c1-10-25-19(28-17(12-3-4-12)13-5-6-13)18-20(26-10)29(11(2)27-18)16-8-7-14(9-15(16)22)30-21(23)24/h7-9,12-13,17,21H,3-6H2,1-2H3,(H,25,26,28).
What are the key properties of N-(dicyclopropylmethyl)-9-[4-(difluoromethoxy)-2-fluorophenyl]-2,8-dimethylpurin-6-amine?
N-(dicyclopropylmethyl)-9-[4-(difluoromethoxy)-2-fluorophenyl]-2,8-dimethylpurin-6-amine has a molecular weight of 417.44 g/mol, XLogP of 4.77, 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)-2-fluorophenyl]-2,8-dimethylpurin-6-amine is sourced from PubChem (CID 44545396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).