7-[4-(propan-2-ylamino)-5-[5-[8-(pyrimidin-2-ylamino)-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

C29H29N11S — CID 166499513

IUPAC7-[4-(propan-2-ylamino)-5-[5-[8-(pyrimidin-2-ylamino)-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESCC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(N2CC3CCC(C2)C3Nc2ncccn2)s1
InChIInChI=1S/C29H29N11S/c1-17(2)35-23-11-24(25-7-6-21-10-18(12-30)13-34-40(21)25)33-14-22(23)27-37-38-29(41-27)39-15-19-4-5-20(16-39)26(19)36-28-31-8-3-9-32-28/h3,6-11,13-14,17,19-20,26H,4-5,15-16H2,1-2H3,(H,33,35)(H,31,32,36)
InChIKeyIUOHEALKCKQOKK-UHFFFAOYSA-N
MW563.70 g/mol
LogP4.72
Rot. Bonds7

About 7-[4-(propan-2-ylamino)-5-[5-[8-(pyrimidin-2-ylamino)-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

7-[4-(propan-2-ylamino)-5-[5-[8-(pyrimidin-2-ylamino)-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 166499513) has the molecular formula C29H29N11S and a molecular weight of 563.70 g/mol. Its IUPAC name is 7-[4-(propan-2-ylamino)-5-[5-[8-(pyrimidin-2-ylamino)-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name7-[4-(propan-2-ylamino)-5-[5-[8-(pyrimidin-2-ylamino)-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
PubChem CID166499513
Molecular FormulaC29H29N11S
Molecular Weight563.70 g/mol
Exact Mass563.23
IUPAC Name7-[4-(propan-2-ylamino)-5-[5-[8-(pyrimidin-2-ylamino)-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESCC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(N2CC3CCC(C2)C3Nc2ncccn2)s1
InChIInChI=1S/C29H29N11S/c1-17(2)35-23-11-24(25-7-6-21-10-18(12-30)13-34-40(21)25)33-14-22(23)27-37-38-29(41-27)39-15-19-4-5-20(16-39)26(19)36-28-31-8-3-9-32-28/h3,6-11,13-14,17,19-20,26H,4-5,15-16H2,1-2H3,(H,33,35)(H,31,32,36)
InChIKeyIUOHEALKCKQOKK-UHFFFAOYSA-N
XLogP4.72
TPSA132.84 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.70
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 7-[4-(propan-2-ylamino)-5-[5-[8-(pyrimidin-2-ylamino)-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-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-[4-(propan-2-ylamino)-5-[5-[8-(pyrimidin-2-ylamino)-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The IUPAC name of 7-[4-(propan-2-ylamino)-5-[5-[8-(pyrimidin-2-ylamino)-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (CID 166499513) is 7-[4-(propan-2-ylamino)-5-[5-[8-(pyrimidin-2-ylamino)-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.
What is the SMILES notation for 7-[4-(propan-2-ylamino)-5-[5-[8-(pyrimidin-2-ylamino)-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The canonical SMILES for 7-[4-(propan-2-ylamino)-5-[5-[8-(pyrimidin-2-ylamino)-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-c1nnc(N2CC3CCC(C2)C3Nc2ncccn2)s1.
What is the InChIKey of 7-[4-(propan-2-ylamino)-5-[5-[8-(pyrimidin-2-ylamino)-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The InChIKey is IUOHEALKCKQOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N11S/c1-17(2)35-23-11-24(25-7-6-21-10-18(12-30)13-34-40(21)25)33-14-22(23)27-37-38-29(41-27)39-15-19-4-5-20(16-39)26(19)36-28-31-8-3-9-32-28/h3,6-11,13-14,17,19-20,26H,4-5,15-16H2,1-2H3,(H,33,35)(H,31,32,36).
What are the key properties of 7-[4-(propan-2-ylamino)-5-[5-[8-(pyrimidin-2-ylamino)-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
7-[4-(propan-2-ylamino)-5-[5-[8-(pyrimidin-2-ylamino)-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 563.70 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(propan-2-ylamino)-5-[5-[8-(pyrimidin-2-ylamino)-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 166499513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).