2-(5-amino-1,3,4-thiadiazol-2-yl)-1-[11-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-8,11-diazatricyclo[4.3.3.01,6]dodecan-8-yl]ethanone

C21H24N8O2S — CID 154850850

IUPAC2-(5-amino-1,3,4-thiadiazol-2-yl)-1-[11-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-8,11-diazatricyclo[4.3.3.01,6]dodecan-8-yl]ethanone
SMILESNc1nnc(CC(=O)N2CC34CCCCC3(C2)CN(C(=O)c2ncnc3[nH]ccc23)C4)s1
InChIInChI=1S/C21H24N8O2S/c22-19-27-26-14(32-19)7-15(30)28-8-20-4-1-2-5-21(20,9-28)11-29(10-20)18(31)16-13-3-6-23-17(13)25-12-24-16/h3,6,12H,1-2,4-5,7-11H2,(H2,22,27)(H,23,24,25)
InChIKeyBDNFFKKLNWQEBA-UHFFFAOYSA-N
MW452.54 g/mol
LogP1.48
Rot. Bonds3

About 2-(5-amino-1,3,4-thiadiazol-2-yl)-1-[11-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-8,11-diazatricyclo[4.3.3.01,6]dodecan-8-yl]ethanone

2-(5-amino-1,3,4-thiadiazol-2-yl)-1-[11-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-8,11-diazatricyclo[4.3.3.01,6]dodecan-8-yl]ethanone (PubChem CID 154850850) has the molecular formula C21H24N8O2S and a molecular weight of 452.54 g/mol. Its IUPAC name is 2-(5-amino-1,3,4-thiadiazol-2-yl)-1-[11-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-8,11-diazatricyclo[4.3.3.01,6]dodecan-8-yl]ethanone.

Molecular Properties

Compound Name2-(5-amino-1,3,4-thiadiazol-2-yl)-1-[11-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-8,11-diazatricyclo[4.3.3.01,6]dodecan-8-yl]ethanone
PubChem CID154850850
Molecular FormulaC21H24N8O2S
Molecular Weight452.54 g/mol
Exact Mass452.17
IUPAC Name2-(5-amino-1,3,4-thiadiazol-2-yl)-1-[11-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-8,11-diazatricyclo[4.3.3.01,6]dodecan-8-yl]ethanone
SMILESNc1nnc(CC(=O)N2CC34CCCCC3(C2)CN(C(=O)c2ncnc3[nH]ccc23)C4)s1
InChIInChI=1S/C21H24N8O2S/c22-19-27-26-14(32-19)7-15(30)28-8-20-4-1-2-5-21(20,9-28)11-29(10-20)18(31)16-13-3-6-23-17(13)25-12-24-16/h3,6,12H,1-2,4-5,7-11H2,(H2,22,27)(H,23,24,25)
InChIKeyBDNFFKKLNWQEBA-UHFFFAOYSA-N
XLogP1.48
TPSA133.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-(5-amino-1,3,4-thiadiazol-2-yl)-1-[11-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-8,11-diazatricyclo[4.3.3.01,6]dodecan-8-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-1,3,4-thiadiazol-2-yl)-1-[11-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-8,11-diazatricyclo[4.3.3.01,6]dodecan-8-yl]ethanone?
The IUPAC name of 2-(5-amino-1,3,4-thiadiazol-2-yl)-1-[11-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-8,11-diazatricyclo[4.3.3.01,6]dodecan-8-yl]ethanone (CID 154850850) is 2-(5-amino-1,3,4-thiadiazol-2-yl)-1-[11-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-8,11-diazatricyclo[4.3.3.01,6]dodecan-8-yl]ethanone.
What is the SMILES notation for 2-(5-amino-1,3,4-thiadiazol-2-yl)-1-[11-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-8,11-diazatricyclo[4.3.3.01,6]dodecan-8-yl]ethanone?
The canonical SMILES for 2-(5-amino-1,3,4-thiadiazol-2-yl)-1-[11-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-8,11-diazatricyclo[4.3.3.01,6]dodecan-8-yl]ethanone is Nc1nnc(CC(=O)N2CC34CCCCC3(C2)CN(C(=O)c2ncnc3[nH]ccc23)C4)s1.
What is the InChIKey of 2-(5-amino-1,3,4-thiadiazol-2-yl)-1-[11-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-8,11-diazatricyclo[4.3.3.01,6]dodecan-8-yl]ethanone?
The InChIKey is BDNFFKKLNWQEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8O2S/c22-19-27-26-14(32-19)7-15(30)28-8-20-4-1-2-5-21(20,9-28)11-29(10-20)18(31)16-13-3-6-23-17(13)25-12-24-16/h3,6,12H,1-2,4-5,7-11H2,(H2,22,27)(H,23,24,25).
What are the key properties of 2-(5-amino-1,3,4-thiadiazol-2-yl)-1-[11-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-8,11-diazatricyclo[4.3.3.01,6]dodecan-8-yl]ethanone?
2-(5-amino-1,3,4-thiadiazol-2-yl)-1-[11-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-8,11-diazatricyclo[4.3.3.01,6]dodecan-8-yl]ethanone has a molecular weight of 452.54 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-1,3,4-thiadiazol-2-yl)-1-[11-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-8,11-diazatricyclo[4.3.3.01,6]dodecan-8-yl]ethanone is sourced from PubChem (CID 154850850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).