(2S)-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]-1-morpholin-4-ylbutan-1-one

C20H28N8O2 — CID 134519632

IUPAC(2S)-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]-1-morpholin-4-ylbutan-1-one
SMILESCC[C@H](Nc1ncnc2c1nc(-c1cnn(CC)c1C)n2C)C(=O)N1CCOCC1
InChIInChI=1S/C20H28N8O2/c1-5-15(20(29)27-7-9-30-10-8-27)24-17-16-19(22-12-21-17)26(4)18(25-16)14-11-23-28(6-2)13(14)3/h11-12,15H,5-10H2,1-4H3,(H,21,22,24)/t15-/m0/s1
InChIKeyJOGPRNUVXBOPNQ-HNNXBMFYSA-N
MW412.50 g/mol
LogP1.60
Rot. Bonds6

About (2S)-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]-1-morpholin-4-ylbutan-1-one

(2S)-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]-1-morpholin-4-ylbutan-1-one (PubChem CID 134519632) has the molecular formula C20H28N8O2 and a molecular weight of 412.50 g/mol. Its IUPAC name is (2S)-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]-1-morpholin-4-ylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]-1-morpholin-4-ylbutan-1-one
PubChem CID134519632
Molecular FormulaC20H28N8O2
Molecular Weight412.50 g/mol
Exact Mass412.23
IUPAC Name(2S)-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]-1-morpholin-4-ylbutan-1-one
SMILESCC[C@H](Nc1ncnc2c1nc(-c1cnn(CC)c1C)n2C)C(=O)N1CCOCC1
InChIInChI=1S/C20H28N8O2/c1-5-15(20(29)27-7-9-30-10-8-27)24-17-16-19(22-12-21-17)26(4)18(25-16)14-11-23-28(6-2)13(14)3/h11-12,15H,5-10H2,1-4H3,(H,21,22,24)/t15-/m0/s1
InChIKeyJOGPRNUVXBOPNQ-HNNXBMFYSA-N
XLogP1.60
TPSA102.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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
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
1-[(3R)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 90168935

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]-1-morpholin-4-ylbutan-1-one?
The IUPAC name of (2S)-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]-1-morpholin-4-ylbutan-1-one (CID 134519632) is (2S)-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]-1-morpholin-4-ylbutan-1-one.
What is the SMILES notation for (2S)-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]-1-morpholin-4-ylbutan-1-one?
The canonical SMILES for (2S)-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]-1-morpholin-4-ylbutan-1-one is CC[C@H](Nc1ncnc2c1nc(-c1cnn(CC)c1C)n2C)C(=O)N1CCOCC1.
What is the InChIKey of (2S)-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]-1-morpholin-4-ylbutan-1-one?
The InChIKey is JOGPRNUVXBOPNQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H28N8O2/c1-5-15(20(29)27-7-9-30-10-8-27)24-17-16-19(22-12-21-17)26(4)18(25-16)14-11-23-28(6-2)13(14)3/h11-12,15H,5-10H2,1-4H3,(H,21,22,24)/t15-/m0/s1.
What are the key properties of (2S)-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]-1-morpholin-4-ylbutan-1-one?
(2S)-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]-1-morpholin-4-ylbutan-1-one has a molecular weight of 412.50 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]-1-morpholin-4-ylbutan-1-one is sourced from PubChem (CID 134519632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).