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

C19H20F3N7O — CID 90168652

IUPAC1-[(3S)-3-[[9-methyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](Nc2ncnc3c2nc(-c2ccc(C(F)(F)F)nc2)n3C)C1
InChIInChI=1S/C19H20F3N7O/c1-3-14(30)29-7-6-12(9-29)26-16-15-18(25-10-24-16)28(2)17(27-15)11-4-5-13(23-8-11)19(20,21)22/h4-5,8,10,12H,3,6-7,9H2,1-2H3,(H,24,25,26)/t12-/m0/s1
InChIKeyLCAMWSYZLZOTEU-LBPRGKRZSA-N
MW419.41 g/mol
LogP2.87
Rot. Bonds4

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

1-[(3S)-3-[[9-methyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one (PubChem CID 90168652) has the molecular formula C19H20F3N7O and a molecular weight of 419.41 g/mol. Its IUPAC name is 1-[(3S)-3-[[9-methyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[[9-methyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
PubChem CID90168652
Molecular FormulaC19H20F3N7O
Molecular Weight419.41 g/mol
Exact Mass419.17
IUPAC Name1-[(3S)-3-[[9-methyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](Nc2ncnc3c2nc(-c2ccc(C(F)(F)F)nc2)n3C)C1
InChIInChI=1S/C19H20F3N7O/c1-3-14(30)29-7-6-12(9-29)26-16-15-18(25-10-24-16)28(2)17(27-15)11-4-5-13(23-8-11)19(20,21)22/h4-5,8,10,12H,3,6-7,9H2,1-2H3,(H,24,25,26)/t12-/m0/s1
InChIKeyLCAMWSYZLZOTEU-LBPRGKRZSA-N
XLogP2.87
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 52.87
H-Bond Donors ≤ 51
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]amino]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3S)-3-[[9-methyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one (CID 90168652) is 1-[(3S)-3-[[9-methyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3S)-3-[[9-methyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3S)-3-[[9-methyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CC[C@H](Nc2ncnc3c2nc(-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]amino]pyrrolidin-1-yl]propan-1-one?
The InChIKey is LCAMWSYZLZOTEU-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20F3N7O/c1-3-14(30)29-7-6-12(9-29)26-16-15-18(25-10-24-16)28(2)17(27-15)11-4-5-13(23-8-11)19(20,21)22/h4-5,8,10,12H,3,6-7,9H2,1-2H3,(H,24,25,26)/t12-/m0/s1.
What are the key properties of 1-[(3S)-3-[[9-methyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
1-[(3S)-3-[[9-methyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one has a molecular weight of 419.41 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 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]amino]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 90168652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).