N-benzyl-2-[5-(tert-butylamino)sulfanyl-3-pyridinyl]-5-chloropyrrolo[1,2-b]pyridazin-4-amine

C23H24ClN5S — CID 144706358

IUPACN-benzyl-2-[5-(tert-butylamino)sulfanyl-3-pyridinyl]-5-chloropyrrolo[1,2-b]pyridazin-4-amine
SMILESCC(C)(C)NSc1cncc(-c2cc(NCc3ccccc3)c3c(Cl)ccn3n2)c1
InChIInChI=1S/C23H24ClN5S/c1-23(2,3)28-30-18-11-17(14-25-15-18)20-12-21(22-19(24)9-10-29(22)27-20)26-13-16-7-5-4-6-8-16/h4-12,14-15,26,28H,13H2,1-3H3
InChIKeyAGJGCKKASJHAJB-UHFFFAOYSA-N
MW438.00 g/mol
LogP6.06
Rot. Bonds6

About N-benzyl-2-[5-(tert-butylamino)sulfanyl-3-pyridinyl]-5-chloropyrrolo[1,2-b]pyridazin-4-amine

N-benzyl-2-[5-(tert-butylamino)sulfanyl-3-pyridinyl]-5-chloropyrrolo[1,2-b]pyridazin-4-amine (PubChem CID 144706358) has the molecular formula C23H24ClN5S and a molecular weight of 438.00 g/mol. Its IUPAC name is N-benzyl-2-[5-(tert-butylamino)sulfanyl-3-pyridinyl]-5-chloropyrrolo[1,2-b]pyridazin-4-amine.

Molecular Properties

Compound NameN-benzyl-2-[5-(tert-butylamino)sulfanyl-3-pyridinyl]-5-chloropyrrolo[1,2-b]pyridazin-4-amine
PubChem CID144706358
Molecular FormulaC23H24ClN5S
Molecular Weight438.00 g/mol
Exact Mass437.14
IUPAC NameN-benzyl-2-[5-(tert-butylamino)sulfanyl-3-pyridinyl]-5-chloropyrrolo[1,2-b]pyridazin-4-amine
SMILESCC(C)(C)NSc1cncc(-c2cc(NCc3ccccc3)c3c(Cl)ccn3n2)c1
InChIInChI=1S/C23H24ClN5S/c1-23(2,3)28-30-18-11-17(14-25-15-18)20-12-21(22-19(24)9-10-29(22)27-20)26-13-16-7-5-4-6-8-16/h4-12,14-15,26,28H,13H2,1-3H3
InChIKeyAGJGCKKASJHAJB-UHFFFAOYSA-N
XLogP6.06
TPSA54.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.00
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-benzyl-2-[5-(tert-butylamino)sulfanyl-3-pyridinyl]-5-chloropyrrolo[1,2-b]pyridazin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[5-(tert-butylamino)sulfanyl-3-pyridinyl]-5-chloropyrrolo[1,2-b]pyridazin-4-amine?
The IUPAC name of N-benzyl-2-[5-(tert-butylamino)sulfanyl-3-pyridinyl]-5-chloropyrrolo[1,2-b]pyridazin-4-amine (CID 144706358) is N-benzyl-2-[5-(tert-butylamino)sulfanyl-3-pyridinyl]-5-chloropyrrolo[1,2-b]pyridazin-4-amine.
What is the SMILES notation for N-benzyl-2-[5-(tert-butylamino)sulfanyl-3-pyridinyl]-5-chloropyrrolo[1,2-b]pyridazin-4-amine?
The canonical SMILES for N-benzyl-2-[5-(tert-butylamino)sulfanyl-3-pyridinyl]-5-chloropyrrolo[1,2-b]pyridazin-4-amine is CC(C)(C)NSc1cncc(-c2cc(NCc3ccccc3)c3c(Cl)ccn3n2)c1.
What is the InChIKey of N-benzyl-2-[5-(tert-butylamino)sulfanyl-3-pyridinyl]-5-chloropyrrolo[1,2-b]pyridazin-4-amine?
The InChIKey is AGJGCKKASJHAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5S/c1-23(2,3)28-30-18-11-17(14-25-15-18)20-12-21(22-19(24)9-10-29(22)27-20)26-13-16-7-5-4-6-8-16/h4-12,14-15,26,28H,13H2,1-3H3.
What are the key properties of N-benzyl-2-[5-(tert-butylamino)sulfanyl-3-pyridinyl]-5-chloropyrrolo[1,2-b]pyridazin-4-amine?
N-benzyl-2-[5-(tert-butylamino)sulfanyl-3-pyridinyl]-5-chloropyrrolo[1,2-b]pyridazin-4-amine has a molecular weight of 438.00 g/mol, XLogP of 6.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[5-(tert-butylamino)sulfanyl-3-pyridinyl]-5-chloropyrrolo[1,2-b]pyridazin-4-amine is sourced from PubChem (CID 144706358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).