2-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-6-(2,6-dichlorophenyl)-8-ethylpyrimido[4,5-d]pyridazin-5-one

C25H23Cl2N7O — CID 71224085

IUPAC2-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-6-(2,6-dichlorophenyl)-8-ethylpyrimido[4,5-d]pyridazin-5-one
SMILESCCc1nn(-c2c(Cl)cccc2Cl)c(=O)c2cnc(Nc3ccc(N4C[C@H]5C[C@@H]4CN5)cc3)nc12
InChIInChI=1S/C25H23Cl2N7O/c1-2-21-22-18(24(35)34(32-21)23-19(26)4-3-5-20(23)27)12-29-25(31-22)30-14-6-8-16(9-7-14)33-13-15-10-17(33)11-28-15/h3-9,12,15,17,28H,2,10-11,13H2,1H3,(H,29,30,31)/t15-,17-/m1/s1
InChIKeyNXNZQRONGBFFEY-NVXWUHKLSA-N
MW508.41 g/mol
LogP4.34
Rot. Bonds5

About 2-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-6-(2,6-dichlorophenyl)-8-ethylpyrimido[4,5-d]pyridazin-5-one

2-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-6-(2,6-dichlorophenyl)-8-ethylpyrimido[4,5-d]pyridazin-5-one (PubChem CID 71224085) has the molecular formula C25H23Cl2N7O and a molecular weight of 508.41 g/mol. Its IUPAC name is 2-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-6-(2,6-dichlorophenyl)-8-ethylpyrimido[4,5-d]pyridazin-5-one.

Molecular Properties

Compound Name2-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-6-(2,6-dichlorophenyl)-8-ethylpyrimido[4,5-d]pyridazin-5-one
PubChem CID71224085
Molecular FormulaC25H23Cl2N7O
Molecular Weight508.41 g/mol
Exact Mass507.13
IUPAC Name2-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-6-(2,6-dichlorophenyl)-8-ethylpyrimido[4,5-d]pyridazin-5-one
SMILESCCc1nn(-c2c(Cl)cccc2Cl)c(=O)c2cnc(Nc3ccc(N4C[C@H]5C[C@@H]4CN5)cc3)nc12
InChIInChI=1S/C25H23Cl2N7O/c1-2-21-22-18(24(35)34(32-21)23-19(26)4-3-5-20(23)27)12-29-25(31-22)30-14-6-8-16(9-7-14)33-13-15-10-17(33)11-28-15/h3-9,12,15,17,28H,2,10-11,13H2,1H3,(H,29,30,31)/t15-,17-/m1/s1
InChIKeyNXNZQRONGBFFEY-NVXWUHKLSA-N
XLogP4.34
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.41
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-6-(2,6-dichlorophenyl)-8-ethylpyrimido[4,5-d]pyridazin-5-one with MolForge

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Related Compounds

6-(2,6-dichlorophenyl)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-8-pyridin-2-ylpyrimido[4,5-d]pyridazin-5-one
CID 71224326
6-(2-chloro-6-fluorophenyl)-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyridazin-5-one
CID 71224160
6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrimido[4,5-d]pyridazin-5-one
CID 71224563
6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(6-pyrrolidin-1-yl-2-pyridinyl)pyrimido[4,5-d]pyridazin-5-one
CID 71224299
6-(2,6-dichlorophenyl)-8-[6-[2-(2,6-dichlorophenyl)hydrazinyl]-2-pyridinyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimido[4,5-d]pyridazin-5-one
CID 71224488
6-(2,6-dichlorophenyl)-8-methyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrimido[4,5-d]pyridazin-5-one
CID 71224163
2-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-3-methylanilino]-6-(2,6-dichlorophenyl)-8-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 123720534
6-(2-chloro-6-methylphenyl)-2-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]anilino]-8-methylpyrimido[4,5-d]pyridazin-5-one
CID 71223909
6-(2,6-dichlorophenyl)-8-methyl-2-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]pyrimido[4,5-d]pyridazin-5-one
CID 71223923
8-cyclopropyl-6-(2,6-dichlorophenyl)-2-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)pyrimido[4,5-d]pyridazin-5-one
CID 71224046
6-(2,6-dichlorophenyl)-8-(1H-imidazol-2-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[4,3-d]pyrimidin-5-one
CID 71724472
6-(2-chlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-pyridin-4-ylpyrimido[4,5-d]pyridazin-5-one
CID 71223947

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-6-(2,6-dichlorophenyl)-8-ethylpyrimido[4,5-d]pyridazin-5-one?
The IUPAC name of 2-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-6-(2,6-dichlorophenyl)-8-ethylpyrimido[4,5-d]pyridazin-5-one (CID 71224085) is 2-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-6-(2,6-dichlorophenyl)-8-ethylpyrimido[4,5-d]pyridazin-5-one.
What is the SMILES notation for 2-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-6-(2,6-dichlorophenyl)-8-ethylpyrimido[4,5-d]pyridazin-5-one?
The canonical SMILES for 2-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-6-(2,6-dichlorophenyl)-8-ethylpyrimido[4,5-d]pyridazin-5-one is CCc1nn(-c2c(Cl)cccc2Cl)c(=O)c2cnc(Nc3ccc(N4C[C@H]5C[C@@H]4CN5)cc3)nc12.
What is the InChIKey of 2-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-6-(2,6-dichlorophenyl)-8-ethylpyrimido[4,5-d]pyridazin-5-one?
The InChIKey is NXNZQRONGBFFEY-NVXWUHKLSA-N. The full InChI is InChI=1S/C25H23Cl2N7O/c1-2-21-22-18(24(35)34(32-21)23-19(26)4-3-5-20(23)27)12-29-25(31-22)30-14-6-8-16(9-7-14)33-13-15-10-17(33)11-28-15/h3-9,12,15,17,28H,2,10-11,13H2,1H3,(H,29,30,31)/t15-,17-/m1/s1.
What are the key properties of 2-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-6-(2,6-dichlorophenyl)-8-ethylpyrimido[4,5-d]pyridazin-5-one?
2-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-6-(2,6-dichlorophenyl)-8-ethylpyrimido[4,5-d]pyridazin-5-one has a molecular weight of 508.41 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-6-(2,6-dichlorophenyl)-8-ethylpyrimido[4,5-d]pyridazin-5-one is sourced from PubChem (CID 71224085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).