4-[[(2S)-3,3-dimethylbutan-2-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide

C14H20N4O — CID 118723916

IUPAC4-[[(2S)-3,3-dimethylbutan-2-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESC[C@H](Nc1c(C(N)=O)cnn2cccc12)C(C)(C)C
InChIInChI=1S/C14H20N4O/c1-9(14(2,3)4)17-12-10(13(15)19)8-16-18-7-5-6-11(12)18/h5-9,17H,1-4H3,(H2,15,19)/t9-/m0/s1
InChIKeyPNFSAIKBTUBIOW-VIFPVBQESA-N
MW260.34 g/mol
LogP2.28
Rot. Bonds3

About 4-[[(2S)-3,3-dimethylbutan-2-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide

4-[[(2S)-3,3-dimethylbutan-2-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 118723916) has the molecular formula C14H20N4O and a molecular weight of 260.34 g/mol. Its IUPAC name is 4-[[(2S)-3,3-dimethylbutan-2-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name4-[[(2S)-3,3-dimethylbutan-2-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
PubChem CID118723916
Molecular FormulaC14H20N4O
Molecular Weight260.34 g/mol
Exact Mass260.16
IUPAC Name4-[[(2S)-3,3-dimethylbutan-2-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESC[C@H](Nc1c(C(N)=O)cnn2cccc12)C(C)(C)C
InChIInChI=1S/C14H20N4O/c1-9(14(2,3)4)17-12-10(13(15)19)8-16-18-7-5-6-11(12)18/h5-9,17H,1-4H3,(H2,15,19)/t9-/m0/s1
InChIKeyPNFSAIKBTUBIOW-VIFPVBQESA-N
XLogP2.28
TPSA72.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-3,3-dimethylbutan-2-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 4-[[(2S)-3,3-dimethylbutan-2-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 118723916) is 4-[[(2S)-3,3-dimethylbutan-2-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 4-[[(2S)-3,3-dimethylbutan-2-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 4-[[(2S)-3,3-dimethylbutan-2-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide is C[C@H](Nc1c(C(N)=O)cnn2cccc12)C(C)(C)C.
What is the InChIKey of 4-[[(2S)-3,3-dimethylbutan-2-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is PNFSAIKBTUBIOW-VIFPVBQESA-N. The full InChI is InChI=1S/C14H20N4O/c1-9(14(2,3)4)17-12-10(13(15)19)8-16-18-7-5-6-11(12)18/h5-9,17H,1-4H3,(H2,15,19)/t9-/m0/s1.
What are the key properties of 4-[[(2S)-3,3-dimethylbutan-2-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?
4-[[(2S)-3,3-dimethylbutan-2-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 260.34 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-3,3-dimethylbutan-2-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 118723916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).