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

C16H20F2N6O — CID 90158124

IUPACcyclopropyl-[3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]methanone
SMILESCCn1c(C(F)F)nc2c(NC3CCN(C(=O)C4CC4)C3)ncnc21
InChIInChI=1S/C16H20F2N6O/c1-2-24-14-11(22-15(24)12(17)18)13(19-8-20-14)21-10-5-6-23(7-10)16(25)9-3-4-9/h8-10,12H,2-7H2,1H3,(H,19,20,21)
InChIKeyRJPMXGFVNRUQFM-UHFFFAOYSA-N
MW350.37 g/mol
LogP2.21
Rot. Bonds5

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

cyclopropyl-[3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]methanone (PubChem CID 90158124) has the molecular formula C16H20F2N6O and a molecular weight of 350.37 g/mol. Its IUPAC name is cyclopropyl-[3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]methanone
PubChem CID90158124
Molecular FormulaC16H20F2N6O
Molecular Weight350.37 g/mol
Exact Mass350.17
IUPAC Namecyclopropyl-[3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]methanone
SMILESCCn1c(C(F)F)nc2c(NC3CCN(C(=O)C4CC4)C3)ncnc21
InChIInChI=1S/C16H20F2N6O/c1-2-24-14-11(22-15(24)12(17)18)13(19-8-20-14)21-10-5-6-23(7-10)16(25)9-3-4-9/h8-10,12H,2-7H2,1H3,(H,19,20,21)
InChIKeyRJPMXGFVNRUQFM-UHFFFAOYSA-N
XLogP2.21
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]methanone (CID 90158124) is cyclopropyl-[3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]methanone is CCn1c(C(F)F)nc2c(NC3CCN(C(=O)C4CC4)C3)ncnc21.
What is the InChIKey of cyclopropyl-[3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]methanone?
The InChIKey is RJPMXGFVNRUQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N6O/c1-2-24-14-11(22-15(24)12(17)18)13(19-8-20-14)21-10-5-6-23(7-10)16(25)9-3-4-9/h8-10,12H,2-7H2,1H3,(H,19,20,21).
What are the key properties of cyclopropyl-[3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]methanone?
cyclopropyl-[3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]methanone has a molecular weight of 350.37 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 90158124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).