1-[(3S)-3-[9-methyl-8-(trifluoromethyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one

C14H16F3N5O2 — CID 90166518

IUPAC1-[(3S)-3-[9-methyl-8-(trifluoromethyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](Oc2ncnc3c2nc(C(F)(F)F)n3C)C1
InChIInChI=1S/C14H16F3N5O2/c1-3-9(23)22-5-4-8(6-22)24-12-10-11(18-7-19-12)21(2)13(20-10)14(15,16)17/h7-8H,3-6H2,1-2H3/t8-/m0/s1
InChIKeyQXCDAKCDUTWWFF-QMMMGPOBSA-N
MW343.31 g/mol
LogP1.77
Rot. Bonds3

About 1-[(3S)-3-[9-methyl-8-(trifluoromethyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one

1-[(3S)-3-[9-methyl-8-(trifluoromethyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one (PubChem CID 90166518) has the molecular formula C14H16F3N5O2 and a molecular weight of 343.31 g/mol. Its IUPAC name is 1-[(3S)-3-[9-methyl-8-(trifluoromethyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[9-methyl-8-(trifluoromethyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one
PubChem CID90166518
Molecular FormulaC14H16F3N5O2
Molecular Weight343.31 g/mol
Exact Mass343.13
IUPAC Name1-[(3S)-3-[9-methyl-8-(trifluoromethyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](Oc2ncnc3c2nc(C(F)(F)F)n3C)C1
InChIInChI=1S/C14H16F3N5O2/c1-3-9(23)22-5-4-8(6-22)24-12-10-11(18-7-19-12)21(2)13(20-10)14(15,16)17/h7-8H,3-6H2,1-2H3/t8-/m0/s1
InChIKeyQXCDAKCDUTWWFF-QMMMGPOBSA-N
XLogP1.77
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[9-methyl-8-(trifluoromethyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3S)-3-[9-methyl-8-(trifluoromethyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one (CID 90166518) is 1-[(3S)-3-[9-methyl-8-(trifluoromethyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3S)-3-[9-methyl-8-(trifluoromethyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3S)-3-[9-methyl-8-(trifluoromethyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one is CCC(=O)N1CC[C@H](Oc2ncnc3c2nc(C(F)(F)F)n3C)C1.
What is the InChIKey of 1-[(3S)-3-[9-methyl-8-(trifluoromethyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one?
The InChIKey is QXCDAKCDUTWWFF-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H16F3N5O2/c1-3-9(23)22-5-4-8(6-22)24-12-10-11(18-7-19-12)21(2)13(20-10)14(15,16)17/h7-8H,3-6H2,1-2H3/t8-/m0/s1.
What are the key properties of 1-[(3S)-3-[9-methyl-8-(trifluoromethyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one?
1-[(3S)-3-[9-methyl-8-(trifluoromethyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one has a molecular weight of 343.31 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[9-methyl-8-(trifluoromethyl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 90166518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).