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

C20H26ClN5S — CID 170279708

IUPAC4-(4-chlorophenyl)-N-(1-methylpiperidin-3-yl)-6-methylsulfanyl-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-1-amine
SMILESCSN1CCc2c(NC3CCCN(C)C3)nnc(-c3ccc(Cl)cc3)c2C1
InChIInChI=1S/C20H26ClN5S/c1-25-10-3-4-16(12-25)22-20-17-9-11-26(27-2)13-18(17)19(23-24-20)14-5-7-15(21)8-6-14/h5-8,16H,3-4,9-13H2,1-2H3,(H,22,24)
InChIKeyZBGQJUMSVAESQP-UHFFFAOYSA-N
MW403.98 g/mol
LogP3.94
Rot. Bonds4

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

4-(4-chlorophenyl)-N-(1-methylpiperidin-3-yl)-6-methylsulfanyl-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-1-amine (PubChem CID 170279708) has the molecular formula C20H26ClN5S and a molecular weight of 403.98 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-(1-methylpiperidin-3-yl)-6-methylsulfanyl-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-1-amine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-(1-methylpiperidin-3-yl)-6-methylsulfanyl-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-1-amine
PubChem CID170279708
Molecular FormulaC20H26ClN5S
Molecular Weight403.98 g/mol
Exact Mass403.16
IUPAC Name4-(4-chlorophenyl)-N-(1-methylpiperidin-3-yl)-6-methylsulfanyl-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-1-amine
SMILESCSN1CCc2c(NC3CCCN(C)C3)nnc(-c3ccc(Cl)cc3)c2C1
InChIInChI=1S/C20H26ClN5S/c1-25-10-3-4-16(12-25)22-20-17-9-11-26(27-2)13-18(17)19(23-24-20)14-5-7-15(21)8-6-14/h5-8,16H,3-4,9-13H2,1-2H3,(H,22,24)
InChIKeyZBGQJUMSVAESQP-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

1-(4-chlorophenyl)-N-(1-methylpiperidin-3-yl)-6-methylsulfanyl-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-4-amine
CID 169230266
4-(4-chlorophenyl)-N-[(3R)-1-methylpiperidin-3-yl]-1H-pyrrolo[2,3-d]pyridazin-7-amine
CID 174265765
7-(4-chlorophenyl)-N-[(3R)-1-methylpiperidin-3-yl]-1H-pyrrolo[2,3-d]pyridazin-4-amine
CID 174265754
2-[1-[(1-methylpiperidin-3-yl)amino]-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl]phenol
CID 170163260
5-chloro-2-[4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]phenol
CID 170156820
N-[(3R)-1-methylpiperidin-3-yl]-7-[4-(trifluoromethyl)phenyl]-[1,3]dioxolo[4,5-d]pyridazin-4-amine
CID 174266260
4-(4-chlorophenyl)-N-[1-(2-fluoroethyl)piperidin-3-yl]phthalazin-1-amine
CID 169230288
3,6-dichloro-N-(1-methylpiperidin-3-yl)-1,2,4-triazin-5-amine
CID 81035335
5-chloro-3-fluoro-N-(1-methylpiperidin-3-yl)pyridin-2-amine
CID 79728337
5-chloro-2-[5-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]phenol
CID 170381656
N-[(3R)-1-methylpiperidin-3-yl]-4-[4-(trifluoromethyl)phenyl]furo[2,3-d]pyridazin-7-amine
CID 174266249
N-[(3R)-1-methylpiperidin-3-yl]-4-[4-(trifluoromethoxy)phenyl]phthalazin-1-amine
CID 170553920

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-(1-methylpiperidin-3-yl)-6-methylsulfanyl-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-1-amine?
The IUPAC name of 4-(4-chlorophenyl)-N-(1-methylpiperidin-3-yl)-6-methylsulfanyl-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-1-amine (CID 170279708) is 4-(4-chlorophenyl)-N-(1-methylpiperidin-3-yl)-6-methylsulfanyl-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-1-amine.
What is the SMILES notation for 4-(4-chlorophenyl)-N-(1-methylpiperidin-3-yl)-6-methylsulfanyl-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-1-amine?
The canonical SMILES for 4-(4-chlorophenyl)-N-(1-methylpiperidin-3-yl)-6-methylsulfanyl-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-1-amine is CSN1CCc2c(NC3CCCN(C)C3)nnc(-c3ccc(Cl)cc3)c2C1.
What is the InChIKey of 4-(4-chlorophenyl)-N-(1-methylpiperidin-3-yl)-6-methylsulfanyl-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-1-amine?
The InChIKey is ZBGQJUMSVAESQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5S/c1-25-10-3-4-16(12-25)22-20-17-9-11-26(27-2)13-18(17)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 4-(4-chlorophenyl)-N-(1-methylpiperidin-3-yl)-6-methylsulfanyl-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-1-amine?
4-(4-chlorophenyl)-N-(1-methylpiperidin-3-yl)-6-methylsulfanyl-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-1-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 4-(4-chlorophenyl)-N-(1-methylpiperidin-3-yl)-6-methylsulfanyl-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-1-amine is sourced from PubChem (CID 170279708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).