4-[[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide

C18H23N5OS — CID 50913589

IUPAC4-[[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCc1nc(C(CC(C)C)Nc2c(C(N)=O)cnn3cccc23)sc1C
InChIInChI=1S/C18H23N5OS/c1-10(2)8-14(18-21-11(3)12(4)25-18)22-16-13(17(19)24)9-20-23-7-5-6-15(16)23/h5-7,9-10,14,22H,8H2,1-4H3,(H2,19,24)
InChIKeyZZGFWUXZVYSJOV-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.71
Rot. Bonds6

About 4-[[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide

4-[[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 50913589) has the molecular formula C18H23N5OS and a molecular weight of 357.48 g/mol. Its IUPAC name is 4-[[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
PubChem CID50913589
Molecular FormulaC18H23N5OS
Molecular Weight357.48 g/mol
Exact Mass357.16
IUPAC Name4-[[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCc1nc(C(CC(C)C)Nc2c(C(N)=O)cnn3cccc23)sc1C
InChIInChI=1S/C18H23N5OS/c1-10(2)8-14(18-21-11(3)12(4)25-18)22-16-13(17(19)24)9-20-23-7-5-6-15(16)23/h5-7,9-10,14,22H,8H2,1-4H3,(H2,19,24)
InChIKeyZZGFWUXZVYSJOV-UHFFFAOYSA-N
XLogP3.71
TPSA85.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 4-[[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 50913589) is 4-[[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 4-[[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 4-[[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide is Cc1nc(C(CC(C)C)Nc2c(C(N)=O)cnn3cccc23)sc1C.
What is the InChIKey of 4-[[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is ZZGFWUXZVYSJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5OS/c1-10(2)8-14(18-21-11(3)12(4)25-18)22-16-13(17(19)24)9-20-23-7-5-6-15(16)23/h5-7,9-10,14,22H,8H2,1-4H3,(H2,19,24).
What are the key properties of 4-[[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?
4-[[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 357.48 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 50913589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).