8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]purine-2,6-dione

C26H29N7O2 — CID 10367502

IUPAC8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]purine-2,6-dione
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)cc3ccccc13)c(=O)n2C
InChIInChI=1S/C26H29N7O2/c1-4-5-13-32-22-23(29-25(32)31-12-8-10-19(27)15-31)30(3)26(35)33(24(22)34)16-21-20-11-7-6-9-18(20)14-17(2)28-21/h6-7,9,11,14,19H,8,10,12-13,15-16,27H2,1-3H3/t19-/m1/s1
InChIKeyDFWUAFCLJJBUNR-LJQANCHMSA-N
MW471.57 g/mol
LogP1.75
Rot. Bonds4

About 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]purine-2,6-dione

8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]purine-2,6-dione (PubChem CID 10367502) has the molecular formula C26H29N7O2 and a molecular weight of 471.57 g/mol. Its IUPAC name is 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]purine-2,6-dione
PubChem CID10367502
Molecular FormulaC26H29N7O2
Molecular Weight471.57 g/mol
Exact Mass471.24
IUPAC Name8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]purine-2,6-dione
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)cc3ccccc13)c(=O)n2C
InChIInChI=1S/C26H29N7O2/c1-4-5-13-32-22-23(29-25(32)31-12-8-10-19(27)15-31)30(3)26(35)33(24(22)34)16-21-20-11-7-6-9-18(20)14-17(2)28-21/h6-7,9,11,14,19H,8,10,12-13,15-16,27H2,1-3H3/t19-/m1/s1
InChIKeyDFWUAFCLJJBUNR-LJQANCHMSA-N
XLogP1.75
TPSA103.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

Linagliptin
CID 10096344
7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
CID 978607
2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one
CID 57378228
2-({8-[(3R)-3-Aminopiperidin-1-YL]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-YL}methyl)benzonitrile
CID 6914643
1,3-DI-ME-8(4-ME-1-Piperazinyl)7-(1-naphthyl-ME)-3,7-dihydro-1H-purine-2,6-dione
CID 663989
1,3-DI-ME-7-(1-Naphthylmethyl)-8-(1-piperazinyl)-3,7-dihydro-1H-purine-2,6-dione
CID 651097
1-benzyl-3-propyl-1H,3H-pyrido(2,1-f)purine-2,4-dione
CID 10359522
2-{[8-(3-aminopiperidin-1-yl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl]methyl}benzonitrile
CID 9800721
Psb-KD107
CID 44437220
(R)-2-(-3-amino-piperidin-1-yl)-3-(but-2-ynyl)-5-(4-methyl-quinazolin-2-ylmethyl)-3,5-dihydro-imidazo[4,5-d]pyridazin-4-one
CID 10003476
2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-7-methyl-5-[(4-methylquinazolin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one
CID 44449149
6-[(3S)-3-aminopiperidin-1-yl]-3-(isoquinolin-1-ylmethyl)-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 57391804

Frequently Asked Questions

What is the IUPAC name of 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]purine-2,6-dione?
The IUPAC name of 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]purine-2,6-dione (CID 10367502) is 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]purine-2,6-dione.
What is the SMILES notation for 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]purine-2,6-dione?
The canonical SMILES for 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]purine-2,6-dione is CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)cc3ccccc13)c(=O)n2C.
What is the InChIKey of 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]purine-2,6-dione?
The InChIKey is DFWUAFCLJJBUNR-LJQANCHMSA-N. The full InChI is InChI=1S/C26H29N7O2/c1-4-5-13-32-22-23(29-25(32)31-12-8-10-19(27)15-31)30(3)26(35)33(24(22)34)16-21-20-11-7-6-9-18(20)14-17(2)28-21/h6-7,9,11,14,19H,8,10,12-13,15-16,27H2,1-3H3/t19-/m1/s1.
What are the key properties of 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]purine-2,6-dione?
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]purine-2,6-dione has a molecular weight of 471.57 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 10367502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).