1-[(3S)-3-[8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one

C20H21F3N6O3 — CID 90166677

IUPAC1-[(3S)-3-[8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](Oc2ncnc3c2nc(-c2cnc(OC)c(C(F)(F)F)c2)n3C)C1
InChIInChI=1S/C20H21F3N6O3/c1-4-14(30)29-6-5-12(9-29)32-19-15-17(25-10-26-19)28(2)16(27-15)11-7-13(20(21,22)23)18(31-3)24-8-11/h7-8,10,12H,4-6,9H2,1-3H3/t12-/m0/s1
InChIKeyXGRMAKCCLMTNRD-LBPRGKRZSA-N
MW450.42 g/mol
LogP2.84
Rot. Bonds5

About 1-[(3S)-3-[8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one

1-[(3S)-3-[8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one (PubChem CID 90166677) has the molecular formula C20H21F3N6O3 and a molecular weight of 450.42 g/mol. Its IUPAC name is 1-[(3S)-3-[8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one
PubChem CID90166677
Molecular FormulaC20H21F3N6O3
Molecular Weight450.42 g/mol
Exact Mass450.16
IUPAC Name1-[(3S)-3-[8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](Oc2ncnc3c2nc(-c2cnc(OC)c(C(F)(F)F)c2)n3C)C1
InChIInChI=1S/C20H21F3N6O3/c1-4-14(30)29-6-5-12(9-29)32-19-15-17(25-10-26-19)28(2)16(27-15)11-7-13(20(21,22)23)18(31-3)24-8-11/h7-8,10,12H,4-6,9H2,1-3H3/t12-/m0/s1
InChIKeyXGRMAKCCLMTNRD-LBPRGKRZSA-N
XLogP2.84
TPSA95.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3S)-3-[8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one (CID 90166677) is 1-[(3S)-3-[8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3S)-3-[8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3S)-3-[8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one is CCC(=O)N1CC[C@H](Oc2ncnc3c2nc(-c2cnc(OC)c(C(F)(F)F)c2)n3C)C1.
What is the InChIKey of 1-[(3S)-3-[8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one?
The InChIKey is XGRMAKCCLMTNRD-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H21F3N6O3/c1-4-14(30)29-6-5-12(9-29)32-19-15-17(25-10-26-19)28(2)16(27-15)11-7-13(20(21,22)23)18(31-3)24-8-11/h7-8,10,12H,4-6,9H2,1-3H3/t12-/m0/s1.
What are the key properties of 1-[(3S)-3-[8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one?
1-[(3S)-3-[8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one has a molecular weight of 450.42 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-methylpurin-6-yl]oxypyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 90166677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).