8-(3-aminopiperidin-1-yl)-3-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-7H-purine-2,6-dione

C20H22N8O3 — CID 137058960

IUPAC8-(3-aminopiperidin-1-yl)-3-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-7H-purine-2,6-dione
SMILESCn1c(=O)n(Cc2nc3ccccc3c(=O)[nH]2)c(=O)c2[nH]c(N3CCCC(N)C3)nc21
InChIInChI=1S/C20H22N8O3/c1-26-16-15(24-19(25-16)27-8-4-5-11(21)9-27)18(30)28(20(26)31)10-14-22-13-7-3-2-6-12(13)17(29)23-14/h2-3,6-7,11H,4-5,8-10,21H2,1H3,(H,24,25)(H,22,23,29)
InChIKeyUCDXQIDYVHUZMB-UHFFFAOYSA-N
MW422.45 g/mol
LogP-0.36
Rot. Bonds3

About 8-(3-aminopiperidin-1-yl)-3-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-7H-purine-2,6-dione

8-(3-aminopiperidin-1-yl)-3-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-7H-purine-2,6-dione (PubChem CID 137058960) has the molecular formula C20H22N8O3 and a molecular weight of 422.45 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-3-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(3-aminopiperidin-1-yl)-3-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-7H-purine-2,6-dione
PubChem CID137058960
Molecular FormulaC20H22N8O3
Molecular Weight422.45 g/mol
Exact Mass422.18
IUPAC Name8-(3-aminopiperidin-1-yl)-3-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-7H-purine-2,6-dione
SMILESCn1c(=O)n(Cc2nc3ccccc3c(=O)[nH]2)c(=O)c2[nH]c(N3CCCC(N)C3)nc21
InChIInChI=1S/C20H22N8O3/c1-26-16-15(24-19(25-16)27-8-4-5-11(21)9-27)18(30)28(20(26)31)10-14-22-13-7-3-2-6-12(13)17(29)23-14/h2-3,6-7,11H,4-5,8-10,21H2,1H3,(H,24,25)(H,22,23,29)
InChIKeyUCDXQIDYVHUZMB-UHFFFAOYSA-N
XLogP-0.36
TPSA147.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 8-(3-aminopiperidin-1-yl)-3-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-7H-purine-2,6-dione with MolForge

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Related Compounds

8-(3-aminopiperidin-1-yl)-3-methyl-1-(pyrazolo[1,5-c]quinazolin-5-ylmethyl)-7H-purine-2,6-dione
CID 70880584
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)-1-[(2,2-dimethyl-1,4-benzoxazin-3-yl)methyl]-3-methyl-7H-purine-2,6-dione
CID 70880609
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
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
8-[(3-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-7H-purine-2,6-dione
CID 154797194
2-[(3R)-3-aminopiperidin-1-yl]-5-[(4-methylquinazolin-2-yl)methyl]-1H-imidazo[4,5-d]pyridazin-4-one
CID 137137484
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
2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135612889

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopiperidin-1-yl)-3-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-7H-purine-2,6-dione?
The IUPAC name of 8-(3-aminopiperidin-1-yl)-3-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-7H-purine-2,6-dione (CID 137058960) is 8-(3-aminopiperidin-1-yl)-3-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-7H-purine-2,6-dione.
What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-3-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-7H-purine-2,6-dione?
The canonical SMILES for 8-(3-aminopiperidin-1-yl)-3-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-7H-purine-2,6-dione is Cn1c(=O)n(Cc2nc3ccccc3c(=O)[nH]2)c(=O)c2[nH]c(N3CCCC(N)C3)nc21.
What is the InChIKey of 8-(3-aminopiperidin-1-yl)-3-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-7H-purine-2,6-dione?
The InChIKey is UCDXQIDYVHUZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N8O3/c1-26-16-15(24-19(25-16)27-8-4-5-11(21)9-27)18(30)28(20(26)31)10-14-22-13-7-3-2-6-12(13)17(29)23-14/h2-3,6-7,11H,4-5,8-10,21H2,1H3,(H,24,25)(H,22,23,29).
What are the key properties of 8-(3-aminopiperidin-1-yl)-3-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-7H-purine-2,6-dione?
8-(3-aminopiperidin-1-yl)-3-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-7H-purine-2,6-dione has a molecular weight of 422.45 g/mol, XLogP of -0.36, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminopiperidin-1-yl)-3-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-7H-purine-2,6-dione is sourced from PubChem (CID 137058960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).