1-(4-chlorophenyl)-N-(1-methylpiperidin-3-yl)-6-methylsulfanyl-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-4-amine

C20H26ClN5S — CID 169230266

IUPAC1-(4-chlorophenyl)-N-(1-methylpiperidin-3-yl)-6-methylsulfanyl-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-4-amine
SMILESCSN1CCc2c(-c3ccc(Cl)cc3)nnc(NC3CCCN(C)C3)c2C1
InChIInChI=1S/C20H26ClN5S/c1-25-10-3-4-16(12-25)22-20-18-13-26(27-2)11-9-17(18)19(23-24-20)14-5-7-15(21)8-6-14/h5-8,16H,3-4,9-13H2,1-2H3,(H,22,24)
InChIKeySPSBGOSCTLYQCB-UHFFFAOYSA-N
MW403.98 g/mol
LogP3.94
Rot. Bonds4

About 1-(4-chlorophenyl)-N-(1-methylpiperidin-3-yl)-6-methylsulfanyl-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-4-amine

1-(4-chlorophenyl)-N-(1-methylpiperidin-3-yl)-6-methylsulfanyl-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-4-amine (PubChem CID 169230266) has the molecular formula C20H26ClN5S and a molecular weight of 403.98 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-(1-methylpiperidin-3-yl)-6-methylsulfanyl-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-4-amine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-(1-methylpiperidin-3-yl)-6-methylsulfanyl-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-4-amine
PubChem CID169230266
Molecular FormulaC20H26ClN5S
Molecular Weight403.98 g/mol
Exact Mass403.16
IUPAC Name1-(4-chlorophenyl)-N-(1-methylpiperidin-3-yl)-6-methylsulfanyl-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-4-amine
SMILESCSN1CCc2c(-c3ccc(Cl)cc3)nnc(NC3CCCN(C)C3)c2C1
InChIInChI=1S/C20H26ClN5S/c1-25-10-3-4-16(12-25)22-20-18-13-26(27-2)11-9-17(18)19(23-24-20)14-5-7-15(21)8-6-14/h5-8,16H,3-4,9-13H2,1-2H3,(H,22,24)
InChIKeySPSBGOSCTLYQCB-UHFFFAOYSA-N
XLogP3.94
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.98
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-chlorophenyl)-N-[2-(pyrrolidin-1-yl)ethyl]phthalazin-1-amine
CID 1069155
1-(4-Chlorophenyl)-4-(4-methylpiperazin-1-yl)phthalazine
CID 6412221
N-benzyl-4-(4-chlorophenyl)phthalazin-1-amine
CID 6405334
US10947241, Example 91
CID 134471025
[6-(4-Chloro-phenyl)-4-methyl-pyridazin-3-yl]-(2-piperidin-1-yl-ethyl)-amine; oxalic acid
CID 44376824
N-[1-(4-chlorobenzyl)-3-piperidinyl]-6-methyl-3-pyridazinamine
CID 70731177
US10947241, Example 90
CID 134471026
US10947241, Example 57
CID 134471428
US10947241, Example 46
CID 134471668
3-Pyridazinamine, 6-(4-chlorophenyl)-N-(2-(dimethylamino)ethyl)-4-phenyl-
CID 6410853
1,3-Propanediamine, N'-(6-(4-chlorophenyl)-4-phenyl-3-pyridazinyl)-N,N-dimethyl-
CID 6410855
N-[2-(4-chlorophenyl)ethyl]-4-phenylphthalazin-1-amine
CID 155517452

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-(1-methylpiperidin-3-yl)-6-methylsulfanyl-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-4-amine?
The IUPAC name of 1-(4-chlorophenyl)-N-(1-methylpiperidin-3-yl)-6-methylsulfanyl-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-4-amine (CID 169230266) is 1-(4-chlorophenyl)-N-(1-methylpiperidin-3-yl)-6-methylsulfanyl-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-4-amine.
What is the SMILES notation for 1-(4-chlorophenyl)-N-(1-methylpiperidin-3-yl)-6-methylsulfanyl-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-4-amine?
The canonical SMILES for 1-(4-chlorophenyl)-N-(1-methylpiperidin-3-yl)-6-methylsulfanyl-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-4-amine is CSN1CCc2c(-c3ccc(Cl)cc3)nnc(NC3CCCN(C)C3)c2C1.
What is the InChIKey of 1-(4-chlorophenyl)-N-(1-methylpiperidin-3-yl)-6-methylsulfanyl-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-4-amine?
The InChIKey is SPSBGOSCTLYQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5S/c1-25-10-3-4-16(12-25)22-20-18-13-26(27-2)11-9-17(18)19(23-24-20)14-5-7-15(21)8-6-14/h5-8,16H,3-4,9-13H2,1-2H3,(H,22,24).
What are the key properties of 1-(4-chlorophenyl)-N-(1-methylpiperidin-3-yl)-6-methylsulfanyl-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-4-amine?
1-(4-chlorophenyl)-N-(1-methylpiperidin-3-yl)-6-methylsulfanyl-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-4-amine has a molecular weight of 403.98 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-(1-methylpiperidin-3-yl)-6-methylsulfanyl-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-4-amine is sourced from PubChem (CID 169230266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).