(3R)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-1-propylpiperidin-2-one

C20H26N8O — CID 121483671

IUPAC(3R)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-1-propylpiperidin-2-one
SMILESCCCN1CCC[C@@H](Nc2ncnc3c2nc(-c2cnc(C)nc2)n3CC)C1=O
InChIInChI=1S/C20H26N8O/c1-4-8-27-9-6-7-15(20(27)29)25-17-16-19(24-12-23-17)28(5-2)18(26-16)14-10-21-13(3)22-11-14/h10-12,15H,4-9H2,1-3H3,(H,23,24,25)/t15-/m1/s1
InChIKeyJONLSJXWUZOXBA-OAHLLOKOSA-N
MW394.48 g/mol
LogP2.42
Rot. Bonds6

About (3R)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-1-propylpiperidin-2-one

(3R)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-1-propylpiperidin-2-one (PubChem CID 121483671) has the molecular formula C20H26N8O and a molecular weight of 394.48 g/mol. Its IUPAC name is (3R)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-1-propylpiperidin-2-one.

Molecular Properties

Compound Name(3R)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-1-propylpiperidin-2-one
PubChem CID121483671
Molecular FormulaC20H26N8O
Molecular Weight394.48 g/mol
Exact Mass394.22
IUPAC Name(3R)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-1-propylpiperidin-2-one
SMILESCCCN1CCC[C@@H](Nc2ncnc3c2nc(-c2cnc(C)nc2)n3CC)C1=O
InChIInChI=1S/C20H26N8O/c1-4-8-27-9-6-7-15(20(27)29)25-17-16-19(24-12-23-17)28(5-2)18(26-16)14-10-21-13(3)22-11-14/h10-12,15H,4-9H2,1-3H3,(H,23,24,25)/t15-/m1/s1
InChIKeyJONLSJXWUZOXBA-OAHLLOKOSA-N
XLogP2.42
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-1-propylpiperidin-2-one?
The IUPAC name of (3R)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-1-propylpiperidin-2-one (CID 121483671) is (3R)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-1-propylpiperidin-2-one.
What is the SMILES notation for (3R)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-1-propylpiperidin-2-one?
The canonical SMILES for (3R)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-1-propylpiperidin-2-one is CCCN1CCC[C@@H](Nc2ncnc3c2nc(-c2cnc(C)nc2)n3CC)C1=O.
What is the InChIKey of (3R)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-1-propylpiperidin-2-one?
The InChIKey is JONLSJXWUZOXBA-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H26N8O/c1-4-8-27-9-6-7-15(20(27)29)25-17-16-19(24-12-23-17)28(5-2)18(26-16)14-10-21-13(3)22-11-14/h10-12,15H,4-9H2,1-3H3,(H,23,24,25)/t15-/m1/s1.
What are the key properties of (3R)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-1-propylpiperidin-2-one?
(3R)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-1-propylpiperidin-2-one has a molecular weight of 394.48 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-1-propylpiperidin-2-one is sourced from PubChem (CID 121483671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).