[3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxycyclobutyl)methanone

C18H24F2N6O2 — CID 90158012

IUPAC[3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxycyclobutyl)methanone
SMILESCCn1c(C(F)F)nc2c(NC3CCN(C(=O)C4CC(OC)C4)C3)ncnc21
InChIInChI=1S/C18H24F2N6O2/c1-3-26-16-13(24-17(26)14(19)20)15(21-9-22-16)23-11-4-5-25(8-11)18(27)10-6-12(7-10)28-2/h9-12,14H,3-8H2,1-2H3,(H,21,22,23)
InChIKeyFGKVTIUXMODQLI-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.22
Rot. Bonds6

About [3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxycyclobutyl)methanone

[3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxycyclobutyl)methanone (PubChem CID 90158012) has the molecular formula C18H24F2N6O2 and a molecular weight of 394.43 g/mol. Its IUPAC name is [3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxycyclobutyl)methanone.

Molecular Properties

Compound Name[3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxycyclobutyl)methanone
PubChem CID90158012
Molecular FormulaC18H24F2N6O2
Molecular Weight394.43 g/mol
Exact Mass394.19
IUPAC Name[3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxycyclobutyl)methanone
SMILESCCn1c(C(F)F)nc2c(NC3CCN(C(=O)C4CC(OC)C4)C3)ncnc21
InChIInChI=1S/C18H24F2N6O2/c1-3-26-16-13(24-17(26)14(19)20)15(21-9-22-16)23-11-4-5-25(8-11)18(27)10-6-12(7-10)28-2/h9-12,14H,3-8H2,1-2H3,(H,21,22,23)
InChIKeyFGKVTIUXMODQLI-UHFFFAOYSA-N
XLogP2.22
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxycyclobutyl)methanone?
The IUPAC name of [3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxycyclobutyl)methanone (CID 90158012) is [3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxycyclobutyl)methanone.
What is the SMILES notation for [3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxycyclobutyl)methanone?
The canonical SMILES for [3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxycyclobutyl)methanone is CCn1c(C(F)F)nc2c(NC3CCN(C(=O)C4CC(OC)C4)C3)ncnc21.
What is the InChIKey of [3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxycyclobutyl)methanone?
The InChIKey is FGKVTIUXMODQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N6O2/c1-3-26-16-13(24-17(26)14(19)20)15(21-9-22-16)23-11-4-5-25(8-11)18(27)10-6-12(7-10)28-2/h9-12,14H,3-8H2,1-2H3,(H,21,22,23).
What are the key properties of [3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxycyclobutyl)methanone?
[3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxycyclobutyl)methanone has a molecular weight of 394.43 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxycyclobutyl)methanone is sourced from PubChem (CID 90158012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).