8-[(3R)-3-aminopiperidin-1-yl]-7-ethyl-3-methyl-1-[(4-methylpyrimidin-2-yl)methyl]purine-2,6-dione

C19H26N8O2 — CID 66767649

IUPAC8-[(3R)-3-aminopiperidin-1-yl]-7-ethyl-3-methyl-1-[(4-methylpyrimidin-2-yl)methyl]purine-2,6-dione
SMILESCCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nccc(C)n1)c(=O)n2C
InChIInChI=1S/C19H26N8O2/c1-4-26-15-16(23-18(26)25-9-5-6-13(20)10-25)24(3)19(29)27(17(15)28)11-14-21-8-7-12(2)22-14/h7-8,13H,4-6,9-11,20H2,1-3H3/t13-/m1/s1
InChIKeyBPJGJXCPYPHXFU-CYBMUJFWSA-N
MW398.47 g/mol
LogP-0.01
Rot. Bonds4

About 8-[(3R)-3-aminopiperidin-1-yl]-7-ethyl-3-methyl-1-[(4-methylpyrimidin-2-yl)methyl]purine-2,6-dione

8-[(3R)-3-aminopiperidin-1-yl]-7-ethyl-3-methyl-1-[(4-methylpyrimidin-2-yl)methyl]purine-2,6-dione (PubChem CID 66767649) has the molecular formula C19H26N8O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 8-[(3R)-3-aminopiperidin-1-yl]-7-ethyl-3-methyl-1-[(4-methylpyrimidin-2-yl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-[(3R)-3-aminopiperidin-1-yl]-7-ethyl-3-methyl-1-[(4-methylpyrimidin-2-yl)methyl]purine-2,6-dione
PubChem CID66767649
Molecular FormulaC19H26N8O2
Molecular Weight398.47 g/mol
Exact Mass398.22
IUPAC Name8-[(3R)-3-aminopiperidin-1-yl]-7-ethyl-3-methyl-1-[(4-methylpyrimidin-2-yl)methyl]purine-2,6-dione
SMILESCCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nccc(C)n1)c(=O)n2C
InChIInChI=1S/C19H26N8O2/c1-4-26-15-16(23-18(26)25-9-5-6-13(20)10-25)24(3)19(29)27(17(15)28)11-14-21-8-7-12(2)22-14/h7-8,13H,4-6,9-11,20H2,1-3H3/t13-/m1/s1
InChIKeyBPJGJXCPYPHXFU-CYBMUJFWSA-N
XLogP-0.01
TPSA116.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(4-phenylpyrimidin-2-yl)methyl]purine-2,6-dione
CID 11431677
8-(3-aminopiperidin-1-yl)-7-benzyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
CID 67155598
8-(3-aminopiperidin-1-yl)-7-ethyl-3-methyl-1-[(11-methylbenzo[b][1]benzazepin-5-yl)methyl]purine-2,6-dione
CID 70903378
8-[(3R)-3-aminopiperidin-1-yl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-7-(3-oxobutyl)purine-2,6-dione
CID 175673492
8-(3-aminopiperidin-1-yl)-1,3-dimethyl-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 22508582
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-(pyridin-2-ylmethyl)purine-2,6-dione
CID 68861499
acetic acid;8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
CID 46829580
1-[(2-aminophenyl)methyl]-8-(3-aminopiperidin-1-yl)-7-[(2-bromophenyl)methyl]-3-methylpurine-2,6-dione
CID 89289254
6-[(3R)-3-aminopiperidin-1-yl]-3-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-ethyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid
CID 70306762
8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-(1,2-oxazol-3-ylmethyl)purine-2,6-dione
CID 57499128
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(5-methoxy-2-pyridinyl)methyl]-3-methylpurine-2,6-dione
CID 11351095
6-[(3R)-3-aminopiperidin-1-yl]-5-but-2-ynyl-N,1-dimethyl-3-[(4-methylpyrimidin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 58023015

Frequently Asked Questions

What is the IUPAC name of 8-[(3R)-3-aminopiperidin-1-yl]-7-ethyl-3-methyl-1-[(4-methylpyrimidin-2-yl)methyl]purine-2,6-dione?
The IUPAC name of 8-[(3R)-3-aminopiperidin-1-yl]-7-ethyl-3-methyl-1-[(4-methylpyrimidin-2-yl)methyl]purine-2,6-dione (CID 66767649) is 8-[(3R)-3-aminopiperidin-1-yl]-7-ethyl-3-methyl-1-[(4-methylpyrimidin-2-yl)methyl]purine-2,6-dione.
What is the SMILES notation for 8-[(3R)-3-aminopiperidin-1-yl]-7-ethyl-3-methyl-1-[(4-methylpyrimidin-2-yl)methyl]purine-2,6-dione?
The canonical SMILES for 8-[(3R)-3-aminopiperidin-1-yl]-7-ethyl-3-methyl-1-[(4-methylpyrimidin-2-yl)methyl]purine-2,6-dione is CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nccc(C)n1)c(=O)n2C.
What is the InChIKey of 8-[(3R)-3-aminopiperidin-1-yl]-7-ethyl-3-methyl-1-[(4-methylpyrimidin-2-yl)methyl]purine-2,6-dione?
The InChIKey is BPJGJXCPYPHXFU-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H26N8O2/c1-4-26-15-16(23-18(26)25-9-5-6-13(20)10-25)24(3)19(29)27(17(15)28)11-14-21-8-7-12(2)22-14/h7-8,13H,4-6,9-11,20H2,1-3H3/t13-/m1/s1.
What are the key properties of 8-[(3R)-3-aminopiperidin-1-yl]-7-ethyl-3-methyl-1-[(4-methylpyrimidin-2-yl)methyl]purine-2,6-dione?
8-[(3R)-3-aminopiperidin-1-yl]-7-ethyl-3-methyl-1-[(4-methylpyrimidin-2-yl)methyl]purine-2,6-dione has a molecular weight of 398.47 g/mol, XLogP of -0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3R)-3-aminopiperidin-1-yl]-7-ethyl-3-methyl-1-[(4-methylpyrimidin-2-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 66767649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).