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

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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).