2-[4-[(5,6-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)amino]oxolan-3-yl]-6-pyridin-3-ylpyridazin-3-one

C21H21N7O2 — CID 126940207

IUPAC2-[4-[(5,6-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)amino]oxolan-3-yl]-6-pyridin-3-ylpyridazin-3-one
SMILESCc1cc2ncnc(NC3COCC3n3nc(-c4cccnc4)ccc3=O)c2n1C
InChIInChI=1S/C21H21N7O2/c1-13-8-16-20(27(13)2)21(24-12-23-16)25-17-10-30-11-18(17)28-19(29)6-5-15(26-28)14-4-3-7-22-9-14/h3-9,12,17-18H,10-11H2,1-2H3,(H,23,24,25)
InChIKeyXHZBVKQZLSQCSK-UHFFFAOYSA-N
MW403.45 g/mol
LogP1.95
Rot. Bonds4

About 2-[4-[(5,6-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)amino]oxolan-3-yl]-6-pyridin-3-ylpyridazin-3-one

2-[4-[(5,6-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)amino]oxolan-3-yl]-6-pyridin-3-ylpyridazin-3-one (PubChem CID 126940207) has the molecular formula C21H21N7O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is 2-[4-[(5,6-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)amino]oxolan-3-yl]-6-pyridin-3-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[4-[(5,6-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)amino]oxolan-3-yl]-6-pyridin-3-ylpyridazin-3-one
PubChem CID126940207
Molecular FormulaC21H21N7O2
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC Name2-[4-[(5,6-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)amino]oxolan-3-yl]-6-pyridin-3-ylpyridazin-3-one
SMILESCc1cc2ncnc(NC3COCC3n3nc(-c4cccnc4)ccc3=O)c2n1C
InChIInChI=1S/C21H21N7O2/c1-13-8-16-20(27(13)2)21(24-12-23-16)25-17-10-30-11-18(17)28-19(29)6-5-15(26-28)14-4-3-7-22-9-14/h3-9,12,17-18H,10-11H2,1-2H3,(H,23,24,25)
InChIKeyXHZBVKQZLSQCSK-UHFFFAOYSA-N
XLogP1.95
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4-[(5,6-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)amino]oxolan-3-yl]-6-pyridin-3-ylpyridazin-3-one with MolForge

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Related Compounds

2-[4-[(5,6-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)amino]oxolan-3-yl]-6-pyridin-4-ylpyridazin-3-one
CID 126940398
2-[4-[(6-cyclobutylpyrimidin-4-yl)amino]oxolan-3-yl]-6-pyridin-3-ylpyridazin-3-one
CID 126940116
2-[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]oxolan-3-yl]-6-pyridin-3-ylpyridazin-3-one
CID 126940102
6-pyridin-3-yl-2-[4-(1,3-thiazol-2-ylamino)oxolan-3-yl]pyridazin-3-one
CID 126940106
6-pyridin-4-yl-2-[4-(pyrido[2,3-d]pyrimidin-4-ylamino)oxolan-3-yl]pyridazin-3-one
CID 126940401
6-pyridin-4-yl-2-[4-(thieno[2,3-d]pyrimidin-4-ylamino)oxolan-3-yl]pyridazin-3-one
CID 126940310
2-methyl-N-[4-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)oxolan-3-yl]-1,3-thiazole-4-carboxamide
CID 126940053
5-methyl-N-[4-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)oxolan-3-yl]thiophene-2-carboxamide
CID 126940065
6-pyridin-3-yl-2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)oxolan-3-yl]pyridazin-3-one
CID 126940172
6-(3-methoxyphenyl)-2-[4-(1,3-oxazol-2-ylamino)oxolan-3-yl]pyridazin-3-one
CID 126939969
1-methyl-N-[4-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)oxolan-3-yl]-2-propan-2-ylimidazole-4-sulfonamide
CID 126940083
N-[4-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)oxolan-3-yl]-1-phenylcyclopropane-1-carboxamide
CID 126940070

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5,6-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)amino]oxolan-3-yl]-6-pyridin-3-ylpyridazin-3-one?
The IUPAC name of 2-[4-[(5,6-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)amino]oxolan-3-yl]-6-pyridin-3-ylpyridazin-3-one (CID 126940207) is 2-[4-[(5,6-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)amino]oxolan-3-yl]-6-pyridin-3-ylpyridazin-3-one.
What is the SMILES notation for 2-[4-[(5,6-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)amino]oxolan-3-yl]-6-pyridin-3-ylpyridazin-3-one?
The canonical SMILES for 2-[4-[(5,6-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)amino]oxolan-3-yl]-6-pyridin-3-ylpyridazin-3-one is Cc1cc2ncnc(NC3COCC3n3nc(-c4cccnc4)ccc3=O)c2n1C.
What is the InChIKey of 2-[4-[(5,6-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)amino]oxolan-3-yl]-6-pyridin-3-ylpyridazin-3-one?
The InChIKey is XHZBVKQZLSQCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O2/c1-13-8-16-20(27(13)2)21(24-12-23-16)25-17-10-30-11-18(17)28-19(29)6-5-15(26-28)14-4-3-7-22-9-14/h3-9,12,17-18H,10-11H2,1-2H3,(H,23,24,25).
What are the key properties of 2-[4-[(5,6-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)amino]oxolan-3-yl]-6-pyridin-3-ylpyridazin-3-one?
2-[4-[(5,6-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)amino]oxolan-3-yl]-6-pyridin-3-ylpyridazin-3-one has a molecular weight of 403.45 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5,6-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)amino]oxolan-3-yl]-6-pyridin-3-ylpyridazin-3-one is sourced from PubChem (CID 126940207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).