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

C23H22N8O2S — CID 146441531

IUPAC7-[5-[5-(morpholine-4-carbonyl)-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(C(=O)N2CCOCC2)s1
InChIInChI=1S/C23H22N8O2S/c1-14(2)27-18-10-19(20-4-3-16-9-15(11-24)12-26-31(16)20)25-13-17(18)21-28-29-22(34-21)23(32)30-5-7-33-8-6-30/h3-4,9-10,12-14H,5-8H2,1-2H3,(H,25,27)
InChIKeyZXBVAQXEHOZBBJ-UHFFFAOYSA-N
MW474.55 g/mol
LogP3.08
Rot. Bonds5

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

7-[5-[5-(morpholine-4-carbonyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 146441531) has the molecular formula C23H22N8O2S and a molecular weight of 474.55 g/mol. Its IUPAC name is 7-[5-[5-(morpholine-4-carbonyl)-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-(morpholine-4-carbonyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
PubChem CID146441531
Molecular FormulaC23H22N8O2S
Molecular Weight474.55 g/mol
Exact Mass474.16
IUPAC Name7-[5-[5-(morpholine-4-carbonyl)-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(C(=O)N2CCOCC2)s1
InChIInChI=1S/C23H22N8O2S/c1-14(2)27-18-10-19(20-4-3-16-9-15(11-24)12-26-31(16)20)25-13-17(18)21-28-29-22(34-21)23(32)30-5-7-33-8-6-30/h3-4,9-10,12-14H,5-8H2,1-2H3,(H,25,27)
InChIKeyZXBVAQXEHOZBBJ-UHFFFAOYSA-N
XLogP3.08
TPSA121.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 7-[5-[5-(morpholine-4-carbonyl)-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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Frequently Asked Questions

What is the IUPAC name of 7-[5-[5-(morpholine-4-carbonyl)-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-(morpholine-4-carbonyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (CID 146441531) is 7-[5-[5-(morpholine-4-carbonyl)-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-(morpholine-4-carbonyl)-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-(morpholine-4-carbonyl)-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(C(=O)N2CCOCC2)s1.
What is the InChIKey of 7-[5-[5-(morpholine-4-carbonyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The InChIKey is ZXBVAQXEHOZBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8O2S/c1-14(2)27-18-10-19(20-4-3-16-9-15(11-24)12-26-31(16)20)25-13-17(18)21-28-29-22(34-21)23(32)30-5-7-33-8-6-30/h3-4,9-10,12-14H,5-8H2,1-2H3,(H,25,27).
What are the key properties of 7-[5-[5-(morpholine-4-carbonyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
7-[5-[5-(morpholine-4-carbonyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 474.55 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[5-(morpholine-4-carbonyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 146441531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).