(2R)-1-(azetidin-1-yl)-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]butan-1-one

C19H26N8O — CID 134519607

IUPAC(2R)-1-(azetidin-1-yl)-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]butan-1-one
SMILESCC[C@@H](Nc1ncnc2c1nc(-c1cnn(CC)c1C)n2C)C(=O)N1CCC1
InChIInChI=1S/C19H26N8O/c1-5-14(19(28)26-8-7-9-26)23-16-15-18(21-11-20-16)25(4)17(24-15)13-10-22-27(6-2)12(13)3/h10-11,14H,5-9H2,1-4H3,(H,20,21,23)/t14-/m1/s1
InChIKeyYRTBOVIPJHPNCX-CQSZACIVSA-N
MW382.47 g/mol
LogP1.98
Rot. Bonds6

About (2R)-1-(azetidin-1-yl)-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]butan-1-one

(2R)-1-(azetidin-1-yl)-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]butan-1-one (PubChem CID 134519607) has the molecular formula C19H26N8O and a molecular weight of 382.47 g/mol. Its IUPAC name is (2R)-1-(azetidin-1-yl)-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]butan-1-one.

Molecular Properties

Compound Name(2R)-1-(azetidin-1-yl)-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]butan-1-one
PubChem CID134519607
Molecular FormulaC19H26N8O
Molecular Weight382.47 g/mol
Exact Mass382.22
IUPAC Name(2R)-1-(azetidin-1-yl)-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]butan-1-one
SMILESCC[C@@H](Nc1ncnc2c1nc(-c1cnn(CC)c1C)n2C)C(=O)N1CCC1
InChIInChI=1S/C19H26N8O/c1-5-14(19(28)26-8-7-9-26)23-16-15-18(21-11-20-16)25(4)17(24-15)13-10-22-27(6-2)12(13)3/h10-11,14H,5-9H2,1-4H3,(H,20,21,23)/t14-/m1/s1
InChIKeyYRTBOVIPJHPNCX-CQSZACIVSA-N
XLogP1.98
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
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 (2R)-1-(azetidin-1-yl)-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]butan-1-one?
The IUPAC name of (2R)-1-(azetidin-1-yl)-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]butan-1-one (CID 134519607) is (2R)-1-(azetidin-1-yl)-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]butan-1-one.
What is the SMILES notation for (2R)-1-(azetidin-1-yl)-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]butan-1-one?
The canonical SMILES for (2R)-1-(azetidin-1-yl)-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]butan-1-one is CC[C@@H](Nc1ncnc2c1nc(-c1cnn(CC)c1C)n2C)C(=O)N1CCC1.
What is the InChIKey of (2R)-1-(azetidin-1-yl)-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]butan-1-one?
The InChIKey is YRTBOVIPJHPNCX-CQSZACIVSA-N. The full InChI is InChI=1S/C19H26N8O/c1-5-14(19(28)26-8-7-9-26)23-16-15-18(21-11-20-16)25(4)17(24-15)13-10-22-27(6-2)12(13)3/h10-11,14H,5-9H2,1-4H3,(H,20,21,23)/t14-/m1/s1.
What are the key properties of (2R)-1-(azetidin-1-yl)-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]butan-1-one?
(2R)-1-(azetidin-1-yl)-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]butan-1-one has a molecular weight of 382.47 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(azetidin-1-yl)-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]butan-1-one is sourced from PubChem (CID 134519607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).