6-tert-butyl-2-[2-(4-pyrido[3,4-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]pyridazin-3-one

C21H27N7O — CID 126914326

IUPAC6-tert-butyl-2-[2-(4-pyrido[3,4-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CCN2CCN(c3ncnc4cnccc34)CC2)n1
InChIInChI=1S/C21H27N7O/c1-21(2,3)18-4-5-19(29)28(25-18)13-10-26-8-11-27(12-9-26)20-16-6-7-22-14-17(16)23-15-24-20/h4-7,14-15H,8-13H2,1-3H3
InChIKeyVXRNVFCXULAFAH-UHFFFAOYSA-N
MW393.50 g/mol
LogP1.70
Rot. Bonds4

About 6-tert-butyl-2-[2-(4-pyrido[3,4-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]pyridazin-3-one

6-tert-butyl-2-[2-(4-pyrido[3,4-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]pyridazin-3-one (PubChem CID 126914326) has the molecular formula C21H27N7O and a molecular weight of 393.50 g/mol. Its IUPAC name is 6-tert-butyl-2-[2-(4-pyrido[3,4-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]pyridazin-3-one.

Molecular Properties

Compound Name6-tert-butyl-2-[2-(4-pyrido[3,4-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]pyridazin-3-one
PubChem CID126914326
Molecular FormulaC21H27N7O
Molecular Weight393.50 g/mol
Exact Mass393.23
IUPAC Name6-tert-butyl-2-[2-(4-pyrido[3,4-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CCN2CCN(c3ncnc4cnccc34)CC2)n1
InChIInChI=1S/C21H27N7O/c1-21(2,3)18-4-5-19(29)28(25-18)13-10-26-8-11-27(12-9-26)20-16-6-7-22-14-17(16)23-15-24-20/h4-7,14-15H,8-13H2,1-3H3
InChIKeyVXRNVFCXULAFAH-UHFFFAOYSA-N
XLogP1.70
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-tert-butyl-2-[2-(4-pyrido[3,4-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]pyridazin-3-one with MolForge

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Related Compounds

6-tert-butyl-2-[(1-pyrido[3,4-d]pyrimidin-4-ylazetidin-3-yl)methyl]pyridazin-3-one
CID 126928070
6-tert-butyl-2-[2-[4-(4-methyl-3-oxopyrazin-2-yl)piperazin-1-yl]ethyl]pyridazin-3-one
CID 126914050
2-[2-(4-pyrido[3,4-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126915476
6-pyridin-3-yl-2-[2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]pyridazin-3-one
CID 126915702
3-[4-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperazin-1-yl]pyridazine-4-carbonitrile
CID 126914273
6-tert-butyl-2-[[1-(2-methylpyrido[3,4-d]pyrimidin-4-yl)azetidin-3-yl]methyl]pyridazin-3-one
CID 126928071
6-(3,5-dimethylpyrazol-1-yl)-2-[2-[4-(2-methylpyrido[3,4-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]pyridazin-3-one
CID 126916583
6-tert-butyl-2-[2-[4-[(1-methylimidazol-4-yl)methyl]piperazin-1-yl]ethyl]pyridazin-3-one
CID 126914182
2-[2-[4-(2-methylpyrido[3,4-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]pyridazin-3-one
CID 126913536
1-[2-[4-[2-(3-tert-butyl-6-oxopyridazin-1-yl)ethyl]piperazin-1-yl]ethyl]azepan-2-one
CID 126914211
6-(3,5-dimethylpyrazol-1-yl)-2-[2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]pyridazin-3-one
CID 126916522
4-[4-[2-(6-methylpyridazin-3-yl)oxyethyl]piperazin-1-yl]pyrido[3,4-d]pyrimidine
CID 126862042

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[2-(4-pyrido[3,4-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]pyridazin-3-one?
The IUPAC name of 6-tert-butyl-2-[2-(4-pyrido[3,4-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]pyridazin-3-one (CID 126914326) is 6-tert-butyl-2-[2-(4-pyrido[3,4-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]pyridazin-3-one.
What is the SMILES notation for 6-tert-butyl-2-[2-(4-pyrido[3,4-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]pyridazin-3-one?
The canonical SMILES for 6-tert-butyl-2-[2-(4-pyrido[3,4-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]pyridazin-3-one is CC(C)(C)c1ccc(=O)n(CCN2CCN(c3ncnc4cnccc34)CC2)n1.
What is the InChIKey of 6-tert-butyl-2-[2-(4-pyrido[3,4-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]pyridazin-3-one?
The InChIKey is VXRNVFCXULAFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O/c1-21(2,3)18-4-5-19(29)28(25-18)13-10-26-8-11-27(12-9-26)20-16-6-7-22-14-17(16)23-15-24-20/h4-7,14-15H,8-13H2,1-3H3.
What are the key properties of 6-tert-butyl-2-[2-(4-pyrido[3,4-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]pyridazin-3-one?
6-tert-butyl-2-[2-(4-pyrido[3,4-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]pyridazin-3-one has a molecular weight of 393.50 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[2-(4-pyrido[3,4-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]pyridazin-3-one is sourced from PubChem (CID 126914326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).