1-[(3R)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one

C19H26N8O — CID 90168935

IUPAC1-[(3R)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@@H](Nc2ncnc3c2nc(-c2cnn(CC)c2C)n3C)C1
InChIInChI=1S/C19H26N8O/c1-5-15(28)26-8-7-13(10-26)23-17-16-19(21-11-20-17)25(4)18(24-16)14-9-22-27(6-2)12(14)3/h9,11,13H,5-8,10H2,1-4H3,(H,20,21,23)/t13-/m1/s1
InChIKeyXZTVMQMWAPLTFI-CYBMUJFWSA-N
MW382.47 g/mol
LogP1.98
Rot. Bonds5

About 1-[(3R)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one

1-[(3R)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one (PubChem CID 90168935) has the molecular formula C19H26N8O and a molecular weight of 382.47 g/mol. Its IUPAC name is 1-[(3R)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
PubChem CID90168935
Molecular FormulaC19H26N8O
Molecular Weight382.47 g/mol
Exact Mass382.22
IUPAC Name1-[(3R)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@@H](Nc2ncnc3c2nc(-c2cnn(CC)c2C)n3C)C1
InChIInChI=1S/C19H26N8O/c1-5-15(28)26-8-7-13(10-26)23-17-16-19(21-11-20-17)25(4)18(24-16)14-9-22-27(6-2)12(14)3/h9,11,13H,5-8,10H2,1-4H3,(H,20,21,23)/t13-/m1/s1
InChIKeyXZTVMQMWAPLTFI-CYBMUJFWSA-N
XLogP1.98
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3R)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one (CID 90168935) is 1-[(3R)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3R)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3R)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CC[C@@H](Nc2ncnc3c2nc(-c2cnn(CC)c2C)n3C)C1.
What is the InChIKey of 1-[(3R)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
The InChIKey is XZTVMQMWAPLTFI-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H26N8O/c1-5-15(28)26-8-7-13(10-26)23-17-16-19(21-11-20-17)25(4)18(24-16)14-9-22-27(6-2)12(14)3/h9,11,13H,5-8,10H2,1-4H3,(H,20,21,23)/t13-/m1/s1.
What are the key properties of 1-[(3R)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
1-[(3R)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one has a molecular weight of 382.47 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 90168935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).