6-(2,6-dichlorophenyl)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-8-pyridin-2-ylpyrimido[4,5-d]pyridazin-5-one

C28H24Cl2N8O3S — CID 71224326

IUPAC6-(2,6-dichlorophenyl)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-8-pyridin-2-ylpyrimido[4,5-d]pyridazin-5-one
SMILESCS(=O)(=O)N1CCN(c2ccc(Nc3ncc4c(=O)n(-c5c(Cl)cccc5Cl)nc(-c5ccccn5)c4n3)cc2)CC1
InChIInChI=1S/C28H24Cl2N8O3S/c1-42(40,41)37-15-13-36(14-16-37)19-10-8-18(9-11-19)33-28-32-17-20-24(34-28)25(23-7-2-3-12-31-23)35-38(27(20)39)26-21(29)5-4-6-22(26)30/h2-12,17H,13-16H2,1H3,(H,32,33,34)
InChIKeyIAEHONJSYIPLJY-UHFFFAOYSA-N
MW623.53 g/mol
LogP4.37
Rot. Bonds6

About 6-(2,6-dichlorophenyl)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-8-pyridin-2-ylpyrimido[4,5-d]pyridazin-5-one

6-(2,6-dichlorophenyl)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-8-pyridin-2-ylpyrimido[4,5-d]pyridazin-5-one (PubChem CID 71224326) has the molecular formula C28H24Cl2N8O3S and a molecular weight of 623.53 g/mol. Its IUPAC name is 6-(2,6-dichlorophenyl)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-8-pyridin-2-ylpyrimido[4,5-d]pyridazin-5-one.

Molecular Properties

Compound Name6-(2,6-dichlorophenyl)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-8-pyridin-2-ylpyrimido[4,5-d]pyridazin-5-one
PubChem CID71224326
Molecular FormulaC28H24Cl2N8O3S
Molecular Weight623.53 g/mol
Exact Mass622.11
IUPAC Name6-(2,6-dichlorophenyl)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-8-pyridin-2-ylpyrimido[4,5-d]pyridazin-5-one
SMILESCS(=O)(=O)N1CCN(c2ccc(Nc3ncc4c(=O)n(-c5c(Cl)cccc5Cl)nc(-c5ccccn5)c4n3)cc2)CC1
InChIInChI=1S/C28H24Cl2N8O3S/c1-42(40,41)37-15-13-36(14-16-37)19-10-8-18(9-11-19)33-28-32-17-20-24(34-28)25(23-7-2-3-12-31-23)35-38(27(20)39)26-21(29)5-4-6-22(26)30/h2-12,17H,13-16H2,1H3,(H,32,33,34)
InChIKeyIAEHONJSYIPLJY-UHFFFAOYSA-N
XLogP4.37
TPSA126.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.53
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichlorophenyl)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-8-pyridin-2-ylpyrimido[4,5-d]pyridazin-5-one?
The IUPAC name of 6-(2,6-dichlorophenyl)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-8-pyridin-2-ylpyrimido[4,5-d]pyridazin-5-one (CID 71224326) is 6-(2,6-dichlorophenyl)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-8-pyridin-2-ylpyrimido[4,5-d]pyridazin-5-one.
What is the SMILES notation for 6-(2,6-dichlorophenyl)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-8-pyridin-2-ylpyrimido[4,5-d]pyridazin-5-one?
The canonical SMILES for 6-(2,6-dichlorophenyl)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-8-pyridin-2-ylpyrimido[4,5-d]pyridazin-5-one is CS(=O)(=O)N1CCN(c2ccc(Nc3ncc4c(=O)n(-c5c(Cl)cccc5Cl)nc(-c5ccccn5)c4n3)cc2)CC1.
What is the InChIKey of 6-(2,6-dichlorophenyl)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-8-pyridin-2-ylpyrimido[4,5-d]pyridazin-5-one?
The InChIKey is IAEHONJSYIPLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2N8O3S/c1-42(40,41)37-15-13-36(14-16-37)19-10-8-18(9-11-19)33-28-32-17-20-24(34-28)25(23-7-2-3-12-31-23)35-38(27(20)39)26-21(29)5-4-6-22(26)30/h2-12,17H,13-16H2,1H3,(H,32,33,34).
What are the key properties of 6-(2,6-dichlorophenyl)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-8-pyridin-2-ylpyrimido[4,5-d]pyridazin-5-one?
6-(2,6-dichlorophenyl)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-8-pyridin-2-ylpyrimido[4,5-d]pyridazin-5-one has a molecular weight of 623.53 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dichlorophenyl)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-8-pyridin-2-ylpyrimido[4,5-d]pyridazin-5-one is sourced from PubChem (CID 71224326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).