5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-N-[3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C24H28N8S — CID 118009485

IUPAC5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-N-[3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCC(C)c1nnc(-c2cccc(Nc3ncnn4ccc(CN5CC6CNCC6C5)c34)c2)s1
InChIInChI=1S/C24H28N8S/c1-15(2)23-29-30-24(33-23)16-4-3-5-20(8-16)28-22-21-17(6-7-32(21)27-14-26-22)11-31-12-18-9-25-10-19(18)13-31/h3-8,14-15,18-19,25H,9-13H2,1-2H3,(H,26,27,28)
InChIKeyUHBUAOREWGATNX-UHFFFAOYSA-N
MW460.61 g/mol
LogP3.77
Rot. Bonds6

About 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-N-[3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-N-[3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 118009485) has the molecular formula C24H28N8S and a molecular weight of 460.61 g/mol. Its IUPAC name is 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-N-[3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-N-[3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID118009485
Molecular FormulaC24H28N8S
Molecular Weight460.61 g/mol
Exact Mass460.22
IUPAC Name5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-N-[3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCC(C)c1nnc(-c2cccc(Nc3ncnn4ccc(CN5CC6CNCC6C5)c34)c2)s1
InChIInChI=1S/C24H28N8S/c1-15(2)23-29-30-24(33-23)16-4-3-5-20(8-16)28-22-21-17(6-7-32(21)27-14-26-22)11-31-12-18-9-25-10-19(18)13-31/h3-8,14-15,18-19,25H,9-13H2,1-2H3,(H,26,27,28)
InChIKeyUHBUAOREWGATNX-UHFFFAOYSA-N
XLogP3.77
TPSA83.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.61
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-N-[3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-N-[3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-N-[3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 118009485) is 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-N-[3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-N-[3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-N-[3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is CC(C)c1nnc(-c2cccc(Nc3ncnn4ccc(CN5CC6CNCC6C5)c34)c2)s1.
What is the InChIKey of 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-N-[3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is UHBUAOREWGATNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8S/c1-15(2)23-29-30-24(33-23)16-4-3-5-20(8-16)28-22-21-17(6-7-32(21)27-14-26-22)11-31-12-18-9-25-10-19(18)13-31/h3-8,14-15,18-19,25H,9-13H2,1-2H3,(H,26,27,28).
What are the key properties of 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-N-[3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-N-[3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 460.61 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-N-[3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 118009485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).