2-[(3R)-3-aminopiperidin-1-yl]-5-[(4-methylquinazolin-2-yl)methyl]-1H-imidazo[4,5-d]pyridazin-4-one

C20H22N8O — CID 137137484

IUPAC2-[(3R)-3-aminopiperidin-1-yl]-5-[(4-methylquinazolin-2-yl)methyl]-1H-imidazo[4,5-d]pyridazin-4-one
SMILESCc1nc(Cn2ncc3[nH]c(N4CCC[C@@H](N)C4)nc3c2=O)nc2ccccc12
InChIInChI=1S/C20H22N8O/c1-12-14-6-2-3-7-15(14)24-17(23-12)11-28-19(29)18-16(9-22-28)25-20(26-18)27-8-4-5-13(21)10-27/h2-3,6-7,9,13H,4-5,8,10-11,21H2,1H3,(H,25,26)/t13-/m1/s1
InChIKeyNCAJHBMQIUCQRK-CYBMUJFWSA-N
MW390.45 g/mol
LogP1.35
Rot. Bonds3

About 2-[(3R)-3-aminopiperidin-1-yl]-5-[(4-methylquinazolin-2-yl)methyl]-1H-imidazo[4,5-d]pyridazin-4-one

2-[(3R)-3-aminopiperidin-1-yl]-5-[(4-methylquinazolin-2-yl)methyl]-1H-imidazo[4,5-d]pyridazin-4-one (PubChem CID 137137484) has the molecular formula C20H22N8O and a molecular weight of 390.45 g/mol. Its IUPAC name is 2-[(3R)-3-aminopiperidin-1-yl]-5-[(4-methylquinazolin-2-yl)methyl]-1H-imidazo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name2-[(3R)-3-aminopiperidin-1-yl]-5-[(4-methylquinazolin-2-yl)methyl]-1H-imidazo[4,5-d]pyridazin-4-one
PubChem CID137137484
Molecular FormulaC20H22N8O
Molecular Weight390.45 g/mol
Exact Mass390.19
IUPAC Name2-[(3R)-3-aminopiperidin-1-yl]-5-[(4-methylquinazolin-2-yl)methyl]-1H-imidazo[4,5-d]pyridazin-4-one
SMILESCc1nc(Cn2ncc3[nH]c(N4CCC[C@@H](N)C4)nc3c2=O)nc2ccccc12
InChIInChI=1S/C20H22N8O/c1-12-14-6-2-3-7-15(14)24-17(23-12)11-28-19(29)18-16(9-22-28)25-20(26-18)27-8-4-5-13(21)10-27/h2-3,6-7,9,13H,4-5,8,10-11,21H2,1H3,(H,25,26)/t13-/m1/s1
InChIKeyNCAJHBMQIUCQRK-CYBMUJFWSA-N
XLogP1.35
TPSA118.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(3R)-3-aminopiperidin-1-yl]-5-(quinoxalin-2-ylmethyl)-1H-imidazo[4,5-d]pyridazin-4-one
CID 136633946
2-[(3R)-3-aminopiperidin-1-yl]-5-phenacyl-1H-imidazo[4,5-d]pyridazin-4-one
CID 136633950
2-(3-aminopiperidin-1-yl)-5-(4H-3,1-benzothiazin-2-ylmethyl)-1H-imidazo[4,5-d]pyridazin-4-one
CID 136593625
2-[(3R)-3-aminopiperidin-1-yl]-3-butyl-5-[(4-methylquinazolin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one
CID 123280947
8-(3-aminopiperidin-1-yl)-7-benzyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
CID 67155598
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]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-7-(3-oxobutyl)purine-2,6-dione
CID 175673492
tert-butyl 2-[8-(3-aminopiperidin-1-yl)-7-ethyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-3-yl]acetate
CID 71030794
8-(3-aminopiperidin-1-yl)-3-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-7H-purine-2,6-dione
CID 137058960
2-(3-aminopiperidin-1-yl)-3-(3-methylbut-2-enyl)-5-(quinazolin-2-ylmethyl)imidazo[4,5-d]pyridazin-4-one
CID 21054449
8-(3-aminopiperidin-1-yl)-3-methyl-1-(pyrazolo[1,5-c]quinazolin-5-ylmethyl)-7H-purine-2,6-dione
CID 70880584
6-[(3S)-3-aminopiperidin-1-yl]-5-(3-methylbut-2-enyl)-3-[(4-methylquinazolin-2-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 57400488

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-5-[(4-methylquinazolin-2-yl)methyl]-1H-imidazo[4,5-d]pyridazin-4-one?
The IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-5-[(4-methylquinazolin-2-yl)methyl]-1H-imidazo[4,5-d]pyridazin-4-one (CID 137137484) is 2-[(3R)-3-aminopiperidin-1-yl]-5-[(4-methylquinazolin-2-yl)methyl]-1H-imidazo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 2-[(3R)-3-aminopiperidin-1-yl]-5-[(4-methylquinazolin-2-yl)methyl]-1H-imidazo[4,5-d]pyridazin-4-one?
The canonical SMILES for 2-[(3R)-3-aminopiperidin-1-yl]-5-[(4-methylquinazolin-2-yl)methyl]-1H-imidazo[4,5-d]pyridazin-4-one is Cc1nc(Cn2ncc3[nH]c(N4CCC[C@@H](N)C4)nc3c2=O)nc2ccccc12.
What is the InChIKey of 2-[(3R)-3-aminopiperidin-1-yl]-5-[(4-methylquinazolin-2-yl)methyl]-1H-imidazo[4,5-d]pyridazin-4-one?
The InChIKey is NCAJHBMQIUCQRK-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H22N8O/c1-12-14-6-2-3-7-15(14)24-17(23-12)11-28-19(29)18-16(9-22-28)25-20(26-18)27-8-4-5-13(21)10-27/h2-3,6-7,9,13H,4-5,8,10-11,21H2,1H3,(H,25,26)/t13-/m1/s1.
What are the key properties of 2-[(3R)-3-aminopiperidin-1-yl]-5-[(4-methylquinazolin-2-yl)methyl]-1H-imidazo[4,5-d]pyridazin-4-one?
2-[(3R)-3-aminopiperidin-1-yl]-5-[(4-methylquinazolin-2-yl)methyl]-1H-imidazo[4,5-d]pyridazin-4-one has a molecular weight of 390.45 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-aminopiperidin-1-yl]-5-[(4-methylquinazolin-2-yl)methyl]-1H-imidazo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 137137484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).