9-ethyl-6-[(3S)-1-ethylsulfonylpiperidin-3-yl]oxy-8-(2-methylpyrimidin-5-yl)purine

C19H25N7O3S — CID 144626802

IUPAC9-ethyl-6-[(3S)-1-ethylsulfonylpiperidin-3-yl]oxy-8-(2-methylpyrimidin-5-yl)purine
SMILESCCn1c(-c2cnc(C)nc2)nc2c(O[C@H]3CCCN(S(=O)(=O)CC)C3)ncnc21
InChIInChI=1S/C19H25N7O3S/c1-4-26-17(14-9-20-13(3)21-10-14)24-16-18(26)22-12-23-19(16)29-15-7-6-8-25(11-15)30(27,28)5-2/h9-10,12,15H,4-8,11H2,1-3H3/t15-/m0/s1
InChIKeyPCHULMQHBLQRMR-HNNXBMFYSA-N
MW431.52 g/mol
LogP1.80
Rot. Bonds6

About 9-ethyl-6-[(3S)-1-ethylsulfonylpiperidin-3-yl]oxy-8-(2-methylpyrimidin-5-yl)purine

9-ethyl-6-[(3S)-1-ethylsulfonylpiperidin-3-yl]oxy-8-(2-methylpyrimidin-5-yl)purine (PubChem CID 144626802) has the molecular formula C19H25N7O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is 9-ethyl-6-[(3S)-1-ethylsulfonylpiperidin-3-yl]oxy-8-(2-methylpyrimidin-5-yl)purine.

Molecular Properties

Compound Name9-ethyl-6-[(3S)-1-ethylsulfonylpiperidin-3-yl]oxy-8-(2-methylpyrimidin-5-yl)purine
PubChem CID144626802
Molecular FormulaC19H25N7O3S
Molecular Weight431.52 g/mol
Exact Mass431.17
IUPAC Name9-ethyl-6-[(3S)-1-ethylsulfonylpiperidin-3-yl]oxy-8-(2-methylpyrimidin-5-yl)purine
SMILESCCn1c(-c2cnc(C)nc2)nc2c(O[C@H]3CCCN(S(=O)(=O)CC)C3)ncnc21
InChIInChI=1S/C19H25N7O3S/c1-4-26-17(14-9-20-13(3)21-10-14)24-16-18(26)22-12-23-19(16)29-15-7-6-8-25(11-15)30(27,28)5-2/h9-10,12,15H,4-8,11H2,1-3H3/t15-/m0/s1
InChIKeyPCHULMQHBLQRMR-HNNXBMFYSA-N
XLogP1.80
TPSA115.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-6-[(3S)-1-ethylsulfonylpiperidin-3-yl]oxy-8-(2-methylpyrimidin-5-yl)purine?
The IUPAC name of 9-ethyl-6-[(3S)-1-ethylsulfonylpiperidin-3-yl]oxy-8-(2-methylpyrimidin-5-yl)purine (CID 144626802) is 9-ethyl-6-[(3S)-1-ethylsulfonylpiperidin-3-yl]oxy-8-(2-methylpyrimidin-5-yl)purine.
What is the SMILES notation for 9-ethyl-6-[(3S)-1-ethylsulfonylpiperidin-3-yl]oxy-8-(2-methylpyrimidin-5-yl)purine?
The canonical SMILES for 9-ethyl-6-[(3S)-1-ethylsulfonylpiperidin-3-yl]oxy-8-(2-methylpyrimidin-5-yl)purine is CCn1c(-c2cnc(C)nc2)nc2c(O[C@H]3CCCN(S(=O)(=O)CC)C3)ncnc21.
What is the InChIKey of 9-ethyl-6-[(3S)-1-ethylsulfonylpiperidin-3-yl]oxy-8-(2-methylpyrimidin-5-yl)purine?
The InChIKey is PCHULMQHBLQRMR-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H25N7O3S/c1-4-26-17(14-9-20-13(3)21-10-14)24-16-18(26)22-12-23-19(16)29-15-7-6-8-25(11-15)30(27,28)5-2/h9-10,12,15H,4-8,11H2,1-3H3/t15-/m0/s1.
What are the key properties of 9-ethyl-6-[(3S)-1-ethylsulfonylpiperidin-3-yl]oxy-8-(2-methylpyrimidin-5-yl)purine?
9-ethyl-6-[(3S)-1-ethylsulfonylpiperidin-3-yl]oxy-8-(2-methylpyrimidin-5-yl)purine has a molecular weight of 431.52 g/mol, XLogP of 1.80, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-6-[(3S)-1-ethylsulfonylpiperidin-3-yl]oxy-8-(2-methylpyrimidin-5-yl)purine is sourced from PubChem (CID 144626802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).