1-[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-(2,2,2-trifluoroethyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one

C20H25F3N8O — CID 164625552

IUPAC1-[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-(2,2,2-trifluoroethyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](Nc2ncnc3c2nc(-c2cnn(CC)c2C)n3CC(F)(F)F)C1
InChIInChI=1S/C20H25F3N8O/c1-4-15(32)29-7-6-13(9-29)27-17-16-19(25-11-24-17)30(10-20(21,22)23)18(28-16)14-8-26-31(5-2)12(14)3/h8,11,13H,4-7,9-10H2,1-3H3,(H,24,25,27)/t13-/m0/s1
InChIKeyGTCBPUDKPAGUQX-ZDUSSCGKSA-N
MW450.47 g/mol
LogP3.00
Rot. Bonds6

About 1-[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-(2,2,2-trifluoroethyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one

1-[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-(2,2,2-trifluoroethyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one (PubChem CID 164625552) has the molecular formula C20H25F3N8O and a molecular weight of 450.47 g/mol. Its IUPAC name is 1-[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-(2,2,2-trifluoroethyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-(2,2,2-trifluoroethyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
PubChem CID164625552
Molecular FormulaC20H25F3N8O
Molecular Weight450.47 g/mol
Exact Mass450.21
IUPAC Name1-[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-(2,2,2-trifluoroethyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](Nc2ncnc3c2nc(-c2cnn(CC)c2C)n3CC(F)(F)F)C1
InChIInChI=1S/C20H25F3N8O/c1-4-15(32)29-7-6-13(9-29)27-17-16-19(25-11-24-17)30(10-20(21,22)23)18(28-16)14-8-26-31(5-2)12(14)3/h8,11,13H,4-7,9-10H2,1-3H3,(H,24,25,27)/t13-/m0/s1
InChIKeyGTCBPUDKPAGUQX-ZDUSSCGKSA-N
XLogP3.00
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-(2,2,2-trifluoroethyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one with MolForge

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Related Compounds

cyclopropyl-[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]methanone
CID 90168602
[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 90168778
1-[(3S)-3-[[9-ethyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 90168822
1-[3-[[8-(1-Ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]azetidin-1-yl]propan-1-one
CID 74763795
[3-[[8-(1-Ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]azetidin-1-yl]-(oxan-4-yl)methanone
CID 74763798
4-[[8-(1-Ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]-1-(2-methylpropyl)pyrrolidin-2-one
CID 90158408
8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-N-[(3S)-1-propylpyrrolidin-3-yl]purin-6-amine
CID 90168751
1-[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 90168772
1-[(3S)-3-[[9-cyclopropyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 90168821
1-[(3S)-3-[[9-(cyclopropylmethyl)-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 90168840
1-[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-propylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 90168847
1-[(3S)-3-[[9-(2,2-difluoroethyl)-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 90168853

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-(2,2,2-trifluoroethyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-(2,2,2-trifluoroethyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one (CID 164625552) is 1-[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-(2,2,2-trifluoroethyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-(2,2,2-trifluoroethyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-(2,2,2-trifluoroethyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CC[C@H](Nc2ncnc3c2nc(-c2cnn(CC)c2C)n3CC(F)(F)F)C1.
What is the InChIKey of 1-[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-(2,2,2-trifluoroethyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
The InChIKey is GTCBPUDKPAGUQX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H25F3N8O/c1-4-15(32)29-7-6-13(9-29)27-17-16-19(25-11-24-17)30(10-20(21,22)23)18(28-16)14-8-26-31(5-2)12(14)3/h8,11,13H,4-7,9-10H2,1-3H3,(H,24,25,27)/t13-/m0/s1.
What are the key properties of 1-[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-(2,2,2-trifluoroethyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
1-[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-(2,2,2-trifluoroethyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one has a molecular weight of 450.47 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-(2,2,2-trifluoroethyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 164625552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).