8-[(2-aminocyclohexyl)amino]-7-[[2-(difluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione

C20H24F2N6O3 — CID 59106900

IUPAC8-[(2-aminocyclohexyl)amino]-7-[[2-(difluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NC1CCCCC1N)n2Cc1ccccc1OC(F)F
InChIInChI=1S/C20H24F2N6O3/c1-27-16-15(17(29)26-20(27)30)28(10-11-6-2-5-9-14(11)31-18(21)22)19(25-16)24-13-8-4-3-7-12(13)23/h2,5-6,9,12-13,18H,3-4,7-8,10,23H2,1H3,(H,24,25)(H,26,29,30)
InChIKeyGKNKJJMZQWUZOL-UHFFFAOYSA-N
MW434.45 g/mol
LogP1.75
Rot. Bonds6

About 8-[(2-aminocyclohexyl)amino]-7-[[2-(difluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione

8-[(2-aminocyclohexyl)amino]-7-[[2-(difluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione (PubChem CID 59106900) has the molecular formula C20H24F2N6O3 and a molecular weight of 434.45 g/mol. Its IUPAC name is 8-[(2-aminocyclohexyl)amino]-7-[[2-(difluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(2-aminocyclohexyl)amino]-7-[[2-(difluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione
PubChem CID59106900
Molecular FormulaC20H24F2N6O3
Molecular Weight434.45 g/mol
Exact Mass434.19
IUPAC Name8-[(2-aminocyclohexyl)amino]-7-[[2-(difluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NC1CCCCC1N)n2Cc1ccccc1OC(F)F
InChIInChI=1S/C20H24F2N6O3/c1-27-16-15(17(29)26-20(27)30)28(10-11-6-2-5-9-14(11)31-18(21)22)19(25-16)24-13-8-4-3-7-12(13)23/h2,5-6,9,12-13,18H,3-4,7-8,10,23H2,1H3,(H,24,25)(H,26,29,30)
InChIKeyGKNKJJMZQWUZOL-UHFFFAOYSA-N
XLogP1.75
TPSA119.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[(2-aminocyclohexyl)amino]-7-[[2-(difluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-[(2-aminocyclohexyl)amino]-7-[[2-(difluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione (CID 59106900) is 8-[(2-aminocyclohexyl)amino]-7-[[2-(difluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-[(2-aminocyclohexyl)amino]-7-[[2-(difluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-[(2-aminocyclohexyl)amino]-7-[[2-(difluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(NC1CCCCC1N)n2Cc1ccccc1OC(F)F.
What is the InChIKey of 8-[(2-aminocyclohexyl)amino]-7-[[2-(difluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione?
The InChIKey is GKNKJJMZQWUZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N6O3/c1-27-16-15(17(29)26-20(27)30)28(10-11-6-2-5-9-14(11)31-18(21)22)19(25-16)24-13-8-4-3-7-12(13)23/h2,5-6,9,12-13,18H,3-4,7-8,10,23H2,1H3,(H,24,25)(H,26,29,30).
What are the key properties of 8-[(2-aminocyclohexyl)amino]-7-[[2-(difluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione?
8-[(2-aminocyclohexyl)amino]-7-[[2-(difluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione has a molecular weight of 434.45 g/mol, XLogP of 1.75, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-aminocyclohexyl)amino]-7-[[2-(difluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 59106900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).