4-[9-(methylsulfonylmethyl)-2-pyrazol-1-yl-8-pyridin-4-ylpurin-6-yl]morpholine

C19H20N8O3S — CID 168921591

IUPAC4-[9-(methylsulfonylmethyl)-2-pyrazol-1-yl-8-pyridin-4-ylpurin-6-yl]morpholine
SMILESCS(=O)(=O)Cn1c(-c2ccncc2)nc2c(N3CCOCC3)nc(-n3cccn3)nc21
InChIInChI=1S/C19H20N8O3S/c1-31(28,29)13-26-16(14-3-6-20-7-4-14)22-15-17(25-9-11-30-12-10-25)23-19(24-18(15)26)27-8-2-5-21-27/h2-8H,9-13H2,1H3
InChIKeyWQUHOQUQYQEXLU-UHFFFAOYSA-N
MW440.49 g/mol
LogP0.91
Rot. Bonds5

About 4-[9-(methylsulfonylmethyl)-2-pyrazol-1-yl-8-pyridin-4-ylpurin-6-yl]morpholine

4-[9-(methylsulfonylmethyl)-2-pyrazol-1-yl-8-pyridin-4-ylpurin-6-yl]morpholine (PubChem CID 168921591) has the molecular formula C19H20N8O3S and a molecular weight of 440.49 g/mol. Its IUPAC name is 4-[9-(methylsulfonylmethyl)-2-pyrazol-1-yl-8-pyridin-4-ylpurin-6-yl]morpholine.

Molecular Properties

Compound Name4-[9-(methylsulfonylmethyl)-2-pyrazol-1-yl-8-pyridin-4-ylpurin-6-yl]morpholine
PubChem CID168921591
Molecular FormulaC19H20N8O3S
Molecular Weight440.49 g/mol
Exact Mass440.14
IUPAC Name4-[9-(methylsulfonylmethyl)-2-pyrazol-1-yl-8-pyridin-4-ylpurin-6-yl]morpholine
SMILESCS(=O)(=O)Cn1c(-c2ccncc2)nc2c(N3CCOCC3)nc(-n3cccn3)nc21
InChIInChI=1S/C19H20N8O3S/c1-31(28,29)13-26-16(14-3-6-20-7-4-14)22-15-17(25-9-11-30-12-10-25)23-19(24-18(15)26)27-8-2-5-21-27/h2-8H,9-13H2,1H3
InChIKeyWQUHOQUQYQEXLU-UHFFFAOYSA-N
XLogP0.91
TPSA120.92 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.49
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

4-[9-(methylsulfinylmethyl)-2-pyrazol-1-yl-8-pyridin-4-ylpurin-6-yl]morpholine
CID 168921212
4-[9-(cyclopropylmethyl)-2-pyrazol-1-yl-8-pyridin-4-ylpurin-6-yl]morpholine
CID 168920940
4-[2-chloro-9-(methylsulfonylmethyl)-8-pyridin-4-ylpurin-6-yl]morpholine
CID 168921437
4-[9-ethyl-2-[3-(oxan-4-yl)pyrazol-1-yl]-8-pyridin-4-ylpurin-6-yl]morpholine
CID 168920984
4-[9-ethyl-2-(4-methoxypyrazol-1-yl)-8-pyridin-4-ylpurin-6-yl]morpholine
CID 168921657
1-[1-(9-ethyl-6-morpholin-4-yl-8-pyridin-4-ylpurin-2-yl)pyrazol-4-yl]cyclobutan-1-ol
CID 168921646
9-ethyl-6-morpholin-4-yl-8-pyridin-4-ylpurine-2-carboxylic acid
CID 168920808
4-[2-(3-bromopyrazol-1-yl)-9-methyl-8-pyridin-4-ylpurin-6-yl]morpholine
CID 168921204
4-[9-ethyl-2-(5-methylindazol-1-yl)-8-pyridin-4-ylpurin-6-yl]morpholine
CID 168921287
4-[9-ethyl-2-(1H-indazol-4-yl)-8-pyridin-4-ylpurin-6-yl]morpholine
CID 168920804
4-[9-ethyl-2-(4-phenylpyridazin-3-yl)-8-pyridin-4-ylpurin-6-yl]morpholine
CID 168921480
4-[9-ethyl-2-(6-methyl-5-phenylpyridazin-3-yl)-8-pyridin-4-ylpurin-6-yl]morpholine
CID 168921146

Frequently Asked Questions

What is the IUPAC name of 4-[9-(methylsulfonylmethyl)-2-pyrazol-1-yl-8-pyridin-4-ylpurin-6-yl]morpholine?
The IUPAC name of 4-[9-(methylsulfonylmethyl)-2-pyrazol-1-yl-8-pyridin-4-ylpurin-6-yl]morpholine (CID 168921591) is 4-[9-(methylsulfonylmethyl)-2-pyrazol-1-yl-8-pyridin-4-ylpurin-6-yl]morpholine.
What is the SMILES notation for 4-[9-(methylsulfonylmethyl)-2-pyrazol-1-yl-8-pyridin-4-ylpurin-6-yl]morpholine?
The canonical SMILES for 4-[9-(methylsulfonylmethyl)-2-pyrazol-1-yl-8-pyridin-4-ylpurin-6-yl]morpholine is CS(=O)(=O)Cn1c(-c2ccncc2)nc2c(N3CCOCC3)nc(-n3cccn3)nc21.
What is the InChIKey of 4-[9-(methylsulfonylmethyl)-2-pyrazol-1-yl-8-pyridin-4-ylpurin-6-yl]morpholine?
The InChIKey is WQUHOQUQYQEXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N8O3S/c1-31(28,29)13-26-16(14-3-6-20-7-4-14)22-15-17(25-9-11-30-12-10-25)23-19(24-18(15)26)27-8-2-5-21-27/h2-8H,9-13H2,1H3.
What are the key properties of 4-[9-(methylsulfonylmethyl)-2-pyrazol-1-yl-8-pyridin-4-ylpurin-6-yl]morpholine?
4-[9-(methylsulfonylmethyl)-2-pyrazol-1-yl-8-pyridin-4-ylpurin-6-yl]morpholine has a molecular weight of 440.49 g/mol, XLogP of 0.91, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-(methylsulfonylmethyl)-2-pyrazol-1-yl-8-pyridin-4-ylpurin-6-yl]morpholine is sourced from PubChem (CID 168921591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).