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

C16H17ClN6O3S — CID 168921437

IUPAC4-[2-chloro-9-(methylsulfonylmethyl)-8-pyridin-4-ylpurin-6-yl]morpholine
SMILESCS(=O)(=O)Cn1c(-c2ccncc2)nc2c(N3CCOCC3)nc(Cl)nc21
InChIInChI=1S/C16H17ClN6O3S/c1-27(24,25)10-23-13(11-2-4-18-5-3-11)19-12-14(20-16(17)21-15(12)23)22-6-8-26-9-7-22/h2-5H,6-10H2,1H3
InChIKeyAFJWFLOZNRRHKF-UHFFFAOYSA-N
MW408.87 g/mol
LogP1.38
Rot. Bonds4

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

4-[2-chloro-9-(methylsulfonylmethyl)-8-pyridin-4-ylpurin-6-yl]morpholine (PubChem CID 168921437) has the molecular formula C16H17ClN6O3S and a molecular weight of 408.87 g/mol. Its IUPAC name is 4-[2-chloro-9-(methylsulfonylmethyl)-8-pyridin-4-ylpurin-6-yl]morpholine.

Molecular Properties

Compound Name4-[2-chloro-9-(methylsulfonylmethyl)-8-pyridin-4-ylpurin-6-yl]morpholine
PubChem CID168921437
Molecular FormulaC16H17ClN6O3S
Molecular Weight408.87 g/mol
Exact Mass408.08
IUPAC Name4-[2-chloro-9-(methylsulfonylmethyl)-8-pyridin-4-ylpurin-6-yl]morpholine
SMILESCS(=O)(=O)Cn1c(-c2ccncc2)nc2c(N3CCOCC3)nc(Cl)nc21
InChIInChI=1S/C16H17ClN6O3S/c1-27(24,25)10-23-13(11-2-4-18-5-3-11)19-12-14(20-16(17)21-15(12)23)22-6-8-26-9-7-22/h2-5H,6-10H2,1H3
InChIKeyAFJWFLOZNRRHKF-UHFFFAOYSA-N
XLogP1.38
TPSA103.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.87
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

4-[9-(methylsulfonylmethyl)-2-pyrazol-1-yl-8-pyridin-4-ylpurin-6-yl]morpholine
CID 168921591
9-ethyl-6-morpholin-4-yl-8-pyridin-4-ylpurine-2-carboxylic acid
CID 168920808
4-[9-(methylsulfinylmethyl)-2-pyrazol-1-yl-8-pyridin-4-ylpurin-6-yl]morpholine
CID 168921212
4-(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)morpholine
CID 168921312
4-[9-(cyclopropylmethyl)-2-pyrazol-1-yl-8-pyridin-4-ylpurin-6-yl]morpholine
CID 168920940
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-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
4-[9-ethyl-2-(4-methoxypyrazol-1-yl)-8-pyridin-4-ylpurin-6-yl]morpholine
CID 168921657
4-(2-chloro-8,9-dimethylpurin-6-yl)morpholine
CID 59806507
4-[9-ethyl-2-(5-methylindazol-1-yl)-8-pyridin-4-ylpurin-6-yl]morpholine
CID 168921287
(2-chloro-9-ethyl-6-morpholin-4-ylpurin-8-yl)methanol
CID 58439142

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-9-(methylsulfonylmethyl)-8-pyridin-4-ylpurin-6-yl]morpholine?
The IUPAC name of 4-[2-chloro-9-(methylsulfonylmethyl)-8-pyridin-4-ylpurin-6-yl]morpholine (CID 168921437) is 4-[2-chloro-9-(methylsulfonylmethyl)-8-pyridin-4-ylpurin-6-yl]morpholine.
What is the SMILES notation for 4-[2-chloro-9-(methylsulfonylmethyl)-8-pyridin-4-ylpurin-6-yl]morpholine?
The canonical SMILES for 4-[2-chloro-9-(methylsulfonylmethyl)-8-pyridin-4-ylpurin-6-yl]morpholine is CS(=O)(=O)Cn1c(-c2ccncc2)nc2c(N3CCOCC3)nc(Cl)nc21.
What is the InChIKey of 4-[2-chloro-9-(methylsulfonylmethyl)-8-pyridin-4-ylpurin-6-yl]morpholine?
The InChIKey is AFJWFLOZNRRHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN6O3S/c1-27(24,25)10-23-13(11-2-4-18-5-3-11)19-12-14(20-16(17)21-15(12)23)22-6-8-26-9-7-22/h2-5H,6-10H2,1H3.
What are the key properties of 4-[2-chloro-9-(methylsulfonylmethyl)-8-pyridin-4-ylpurin-6-yl]morpholine?
4-[2-chloro-9-(methylsulfonylmethyl)-8-pyridin-4-ylpurin-6-yl]morpholine has a molecular weight of 408.87 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-9-(methylsulfonylmethyl)-8-pyridin-4-ylpurin-6-yl]morpholine is sourced from PubChem (CID 168921437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).