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

C16H21F2N7O — CID 90168630

IUPACazetidin-1-yl-[(3S)-3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]methanone
SMILESCCn1c(C(F)F)nc2c(N[C@H]3CCN(C(=O)N4CCC4)C3)ncnc21
InChIInChI=1S/C16H21F2N7O/c1-2-25-14-11(22-15(25)12(17)18)13(19-9-20-14)21-10-4-7-24(8-10)16(26)23-5-3-6-23/h9-10,12H,2-8H2,1H3,(H,19,20,21)/t10-/m0/s1
InChIKeyVHCDUVIIGCOHEP-JTQLQIEISA-N
MW365.39 g/mol
LogP2.10
Rot. Bonds4

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

azetidin-1-yl-[(3S)-3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]methanone (PubChem CID 90168630) has the molecular formula C16H21F2N7O and a molecular weight of 365.39 g/mol. Its IUPAC name is azetidin-1-yl-[(3S)-3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Nameazetidin-1-yl-[(3S)-3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]methanone
PubChem CID90168630
Molecular FormulaC16H21F2N7O
Molecular Weight365.39 g/mol
Exact Mass365.18
IUPAC Nameazetidin-1-yl-[(3S)-3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]methanone
SMILESCCn1c(C(F)F)nc2c(N[C@H]3CCN(C(=O)N4CCC4)C3)ncnc21
InChIInChI=1S/C16H21F2N7O/c1-2-25-14-11(22-15(25)12(17)18)13(19-9-20-14)21-10-4-7-24(8-10)16(26)23-5-3-6-23/h9-10,12H,2-8H2,1H3,(H,19,20,21)/t10-/m0/s1
InChIKeyVHCDUVIIGCOHEP-JTQLQIEISA-N
XLogP2.10
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-[(3S)-3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]methanone?
The IUPAC name of azetidin-1-yl-[(3S)-3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]methanone (CID 90168630) is azetidin-1-yl-[(3S)-3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]methanone.
What is the SMILES notation for azetidin-1-yl-[(3S)-3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]methanone?
The canonical SMILES for azetidin-1-yl-[(3S)-3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]methanone is CCn1c(C(F)F)nc2c(N[C@H]3CCN(C(=O)N4CCC4)C3)ncnc21.
What is the InChIKey of azetidin-1-yl-[(3S)-3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]methanone?
The InChIKey is VHCDUVIIGCOHEP-JTQLQIEISA-N. The full InChI is InChI=1S/C16H21F2N7O/c1-2-25-14-11(22-15(25)12(17)18)13(19-9-20-14)21-10-4-7-24(8-10)16(26)23-5-3-6-23/h9-10,12H,2-8H2,1H3,(H,19,20,21)/t10-/m0/s1.
What are the key properties of azetidin-1-yl-[(3S)-3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]methanone?
azetidin-1-yl-[(3S)-3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]methanone has a molecular weight of 365.39 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-1-yl-[(3S)-3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 90168630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).