7-[5-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

C20H20N8S — CID 146382452

IUPAC7-[5-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESCC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(CCN)s1
InChIInChI=1S/C20H20N8S/c1-12(2)25-16-8-17(18-4-3-14-7-13(9-22)10-24-28(14)18)23-11-15(16)20-27-26-19(29-20)5-6-21/h3-4,7-8,10-12H,5-6,21H2,1-2H3,(H,23,25)
InChIKeyRDHCSBXWDQZMOG-UHFFFAOYSA-N
MW404.50 g/mol
LogP3.11
Rot. Bonds6

About 7-[5-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

7-[5-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 146382452) has the molecular formula C20H20N8S and a molecular weight of 404.50 g/mol. Its IUPAC name is 7-[5-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name7-[5-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
PubChem CID146382452
Molecular FormulaC20H20N8S
Molecular Weight404.50 g/mol
Exact Mass404.15
IUPAC Name7-[5-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESCC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(CCN)s1
InChIInChI=1S/C20H20N8S/c1-12(2)25-16-8-17(18-4-3-14-7-13(9-22)10-24-28(14)18)23-11-15(16)20-27-26-19(29-20)5-6-21/h3-4,7-8,10-12H,5-6,21H2,1-2H3,(H,23,25)
InChIKeyRDHCSBXWDQZMOG-UHFFFAOYSA-N
XLogP3.11
TPSA117.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-[5-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile with MolForge

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Related Compounds

7-(4-(((R)-1-cyanoethyl)amino)-5-(1-((R)-2-fluoro-3-hydroxy-3-methylbutyl)-1H-1,2,3-triazol-4-yl)pyridin-2-yl)pyrrolo[1,2-b]pyridazine-3-carbonitrile
CID 146345415
US11046686, Example 27
CID 146393652
US11702414, Example 14
CID 146441319
US11046686, Example 14
CID 146441321
N-(3-cyanophenyl)-2-[3-(6-methyl-2-pyridinyl)-4-thieno[3,2-c]pyridin-2-ylpyrazol-1-yl]ethanethioamide
CID 155539034
US11046686, Example 16
CID 146382226
US11046686, Example 6
CID 146382288
US11046686, Example 25
CID 146382312
US11046686, Example 5
CID 146382355
US11046686, Example 30
CID 146382409
US11046686, Example 31
CID 146382445
US11046686, Example 24
CID 146441323

Frequently Asked Questions

What is the IUPAC name of 7-[5-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The IUPAC name of 7-[5-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (CID 146382452) is 7-[5-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.
What is the SMILES notation for 7-[5-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The canonical SMILES for 7-[5-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(CCN)s1.
What is the InChIKey of 7-[5-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The InChIKey is RDHCSBXWDQZMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N8S/c1-12(2)25-16-8-17(18-4-3-14-7-13(9-22)10-24-28(14)18)23-11-15(16)20-27-26-19(29-20)5-6-21/h3-4,7-8,10-12H,5-6,21H2,1-2H3,(H,23,25).
What are the key properties of 7-[5-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
7-[5-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 404.50 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 146382452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).