3-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol

C27H29N7OS — CID 153459175

IUPAC3-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol
SMILESC#Cc1cnn2c(-c3cc(NC(C)C)c(-c4nnc(N5CC6CCC(C5)C6(C)O)s4)cn3)ccc2c1
InChIInChI=1S/C27H29N7OS/c1-5-17-10-20-8-9-24(34(20)29-12-17)23-11-22(30-16(2)3)21(13-28-23)25-31-32-26(36-25)33-14-18-6-7-19(15-33)27(18,4)35/h1,8-13,16,18-19,35H,6-7,14-15H2,2-4H3,(H,28,30)
InChIKeyRPHWDXANJFBBOY-UHFFFAOYSA-N
MW499.64 g/mol
LogP4.31
Rot. Bonds5

About 3-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol

3-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol (PubChem CID 153459175) has the molecular formula C27H29N7OS and a molecular weight of 499.64 g/mol. Its IUPAC name is 3-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol.

Molecular Properties

Compound Name3-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol
PubChem CID153459175
Molecular FormulaC27H29N7OS
Molecular Weight499.64 g/mol
Exact Mass499.22
IUPAC Name3-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol
SMILESC#Cc1cnn2c(-c3cc(NC(C)C)c(-c4nnc(N5CC6CCC(C5)C6(C)O)s4)cn3)ccc2c1
InChIInChI=1S/C27H29N7OS/c1-5-17-10-20-8-9-24(34(20)29-12-17)23-11-22(30-16(2)3)21(13-28-23)25-31-32-26(36-25)33-14-18-6-7-19(15-33)27(18,4)35/h1,8-13,16,18-19,35H,6-7,14-15H2,2-4H3,(H,28,30)
InChIKeyRPHWDXANJFBBOY-UHFFFAOYSA-N
XLogP4.31
TPSA91.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.64
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol?
The IUPAC name of 3-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol (CID 153459175) is 3-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol.
What is the SMILES notation for 3-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol?
The canonical SMILES for 3-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol is C#Cc1cnn2c(-c3cc(NC(C)C)c(-c4nnc(N5CC6CCC(C5)C6(C)O)s4)cn3)ccc2c1.
What is the InChIKey of 3-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol?
The InChIKey is RPHWDXANJFBBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7OS/c1-5-17-10-20-8-9-24(34(20)29-12-17)23-11-22(30-16(2)3)21(13-28-23)25-31-32-26(36-25)33-14-18-6-7-19(15-33)27(18,4)35/h1,8-13,16,18-19,35H,6-7,14-15H2,2-4H3,(H,28,30).
What are the key properties of 3-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol?
3-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol has a molecular weight of 499.64 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[6-(3-ethynylpyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-8-methyl-3-azabicyclo[3.2.1]octan-8-ol is sourced from PubChem (CID 153459175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).