8-(3-aminopiperidin-1-yl)-3-methyl-1-(pyrazolo[1,5-c]quinazolin-5-ylmethyl)-7H-purine-2,6-dione

C22H23N9O2 — CID 70880584

IUPAC8-(3-aminopiperidin-1-yl)-3-methyl-1-(pyrazolo[1,5-c]quinazolin-5-ylmethyl)-7H-purine-2,6-dione
SMILESCn1c(=O)n(Cc2nc3ccccc3c3ccnn23)c(=O)c2[nH]c(N3CCCC(N)C3)nc21
InChIInChI=1S/C22H23N9O2/c1-28-19-18(26-21(27-19)29-10-4-5-13(23)11-29)20(32)30(22(28)33)12-17-25-15-7-3-2-6-14(15)16-8-9-24-31(16)17/h2-3,6-9,13H,4-5,10-12,23H2,1H3,(H,26,27)
InChIKeyMYPGPVWZMKMGJH-UHFFFAOYSA-N
MW445.49 g/mol
LogP0.60
Rot. Bonds3

About 8-(3-aminopiperidin-1-yl)-3-methyl-1-(pyrazolo[1,5-c]quinazolin-5-ylmethyl)-7H-purine-2,6-dione

8-(3-aminopiperidin-1-yl)-3-methyl-1-(pyrazolo[1,5-c]quinazolin-5-ylmethyl)-7H-purine-2,6-dione (PubChem CID 70880584) has the molecular formula C22H23N9O2 and a molecular weight of 445.49 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-3-methyl-1-(pyrazolo[1,5-c]quinazolin-5-ylmethyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(3-aminopiperidin-1-yl)-3-methyl-1-(pyrazolo[1,5-c]quinazolin-5-ylmethyl)-7H-purine-2,6-dione
PubChem CID70880584
Molecular FormulaC22H23N9O2
Molecular Weight445.49 g/mol
Exact Mass445.20
IUPAC Name8-(3-aminopiperidin-1-yl)-3-methyl-1-(pyrazolo[1,5-c]quinazolin-5-ylmethyl)-7H-purine-2,6-dione
SMILESCn1c(=O)n(Cc2nc3ccccc3c3ccnn23)c(=O)c2[nH]c(N3CCCC(N)C3)nc21
InChIInChI=1S/C22H23N9O2/c1-28-19-18(26-21(27-19)29-10-4-5-13(23)11-29)20(32)30(22(28)33)12-17-25-15-7-3-2-6-14(15)16-8-9-24-31(16)17/h2-3,6-9,13H,4-5,10-12,23H2,1H3,(H,26,27)
InChIKeyMYPGPVWZMKMGJH-UHFFFAOYSA-N
XLogP0.60
TPSA132.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

8-(3-aminopiperidin-1-yl)-3-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-7H-purine-2,6-dione
CID 137058960
8-(3-aminopiperidin-1-yl)-1-[(2,2-dimethyl-1,4-benzoxazin-3-yl)methyl]-3-methyl-7H-purine-2,6-dione
CID 70880609
8-(3-aminopiperidin-1-yl)-1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-methyl-7H-purine-2,6-dione
CID 70880601
8-(3-aminopiperidin-1-yl)-7-benzyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
CID 67155598
(3R)-N-benzyl-1-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperidine-3-carboxamide
CID 41032215
2-[(3R)-3-aminopiperidin-1-yl]-5-[(4-methylquinazolin-2-yl)methyl]-1H-imidazo[4,5-d]pyridazin-4-one
CID 137137484
8-[(3R)-3-aminopiperidin-1-yl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-7-(3-oxobutyl)purine-2,6-dione
CID 175673492
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(2-methylquinazolin-4-yl)methyl]purine-2,6-dione
CID 68861540
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
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(1-methylphenanthridin-6-yl)methyl]purine-2,6-dione
CID 68569233
6-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-1-methyl-3-[(4-methylquinazolin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylic acid
CID 70306169
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione;nitric acid
CID 46829548

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopiperidin-1-yl)-3-methyl-1-(pyrazolo[1,5-c]quinazolin-5-ylmethyl)-7H-purine-2,6-dione?
The IUPAC name of 8-(3-aminopiperidin-1-yl)-3-methyl-1-(pyrazolo[1,5-c]quinazolin-5-ylmethyl)-7H-purine-2,6-dione (CID 70880584) is 8-(3-aminopiperidin-1-yl)-3-methyl-1-(pyrazolo[1,5-c]quinazolin-5-ylmethyl)-7H-purine-2,6-dione.
What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-3-methyl-1-(pyrazolo[1,5-c]quinazolin-5-ylmethyl)-7H-purine-2,6-dione?
The canonical SMILES for 8-(3-aminopiperidin-1-yl)-3-methyl-1-(pyrazolo[1,5-c]quinazolin-5-ylmethyl)-7H-purine-2,6-dione is Cn1c(=O)n(Cc2nc3ccccc3c3ccnn23)c(=O)c2[nH]c(N3CCCC(N)C3)nc21.
What is the InChIKey of 8-(3-aminopiperidin-1-yl)-3-methyl-1-(pyrazolo[1,5-c]quinazolin-5-ylmethyl)-7H-purine-2,6-dione?
The InChIKey is MYPGPVWZMKMGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N9O2/c1-28-19-18(26-21(27-19)29-10-4-5-13(23)11-29)20(32)30(22(28)33)12-17-25-15-7-3-2-6-14(15)16-8-9-24-31(16)17/h2-3,6-9,13H,4-5,10-12,23H2,1H3,(H,26,27).
What are the key properties of 8-(3-aminopiperidin-1-yl)-3-methyl-1-(pyrazolo[1,5-c]quinazolin-5-ylmethyl)-7H-purine-2,6-dione?
8-(3-aminopiperidin-1-yl)-3-methyl-1-(pyrazolo[1,5-c]quinazolin-5-ylmethyl)-7H-purine-2,6-dione has a molecular weight of 445.49 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminopiperidin-1-yl)-3-methyl-1-(pyrazolo[1,5-c]quinazolin-5-ylmethyl)-7H-purine-2,6-dione is sourced from PubChem (CID 70880584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).