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

C19H19F3N6O2 — CID 90166870

IUPAC1-[(3S)-3-[9-methyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](Oc2ncnc3c2nc(-c2ccc(C(F)(F)F)nc2)n3C)C1
InChIInChI=1S/C19H19F3N6O2/c1-3-14(29)28-7-6-12(9-28)30-18-15-17(24-10-25-18)27(2)16(26-15)11-4-5-13(23-8-11)19(20,21)22/h4-5,8,10,12H,3,6-7,9H2,1-2H3/t12-/m0/s1
InChIKeyFQHFXMMUJZNMJR-LBPRGKRZSA-N
MW420.40 g/mol
LogP2.83
Rot. Bonds4

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

1-[(3S)-3-[9-methyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]propan-1-one (PubChem CID 90166870) has the molecular formula C19H19F3N6O2 and a molecular weight of 420.40 g/mol. Its IUPAC name is 1-[(3S)-3-[9-methyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[9-methyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]propan-1-one
PubChem CID90166870
Molecular FormulaC19H19F3N6O2
Molecular Weight420.40 g/mol
Exact Mass420.15
IUPAC Name1-[(3S)-3-[9-methyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](Oc2ncnc3c2nc(-c2ccc(C(F)(F)F)nc2)n3C)C1
InChIInChI=1S/C19H19F3N6O2/c1-3-14(29)28-7-6-12(9-28)30-18-15-17(24-10-25-18)27(2)16(26-15)11-4-5-13(23-8-11)19(20,21)22/h4-5,8,10,12H,3,6-7,9H2,1-2H3/t12-/m0/s1
InChIKeyFQHFXMMUJZNMJR-LBPRGKRZSA-N
XLogP2.83
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[9-methyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3S)-3-[9-methyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]propan-1-one (CID 90166870) is 1-[(3S)-3-[9-methyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3S)-3-[9-methyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3S)-3-[9-methyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]propan-1-one is CCC(=O)N1CC[C@H](Oc2ncnc3c2nc(-c2ccc(C(F)(F)F)nc2)n3C)C1.
What is the InChIKey of 1-[(3S)-3-[9-methyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]propan-1-one?
The InChIKey is FQHFXMMUJZNMJR-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19F3N6O2/c1-3-14(29)28-7-6-12(9-28)30-18-15-17(24-10-25-18)27(2)16(26-15)11-4-5-13(23-8-11)19(20,21)22/h4-5,8,10,12H,3,6-7,9H2,1-2H3/t12-/m0/s1.
What are the key properties of 1-[(3S)-3-[9-methyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]propan-1-one?
1-[(3S)-3-[9-methyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]propan-1-one has a molecular weight of 420.40 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[9-methyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 90166870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).