5-[[3-(aminomethyl)piperidin-1-yl]methyl]-N-[3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C24H30N8S — CID 118008820

IUPAC5-[[3-(aminomethyl)piperidin-1-yl]methyl]-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(CN5CCCC(CN)C5)c34)c2)s1
InChIInChI=1S/C24H30N8S/c1-16(2)23-29-30-24(33-23)18-6-3-7-20(11-18)28-22-21-19(8-10-32(21)27-15-26-22)14-31-9-4-5-17(12-25)13-31/h3,6-8,10-11,15-17H,4-5,9,12-14,25H2,1-2H3,(H,26,27,28)
InChIKeyFHIOHGRHXFTMNN-UHFFFAOYSA-N
MW462.63 g/mol
LogP4.29
Rot. Bonds7

About 5-[[3-(aminomethyl)piperidin-1-yl]methyl]-N-[3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

5-[[3-(aminomethyl)piperidin-1-yl]methyl]-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 118008820) has the molecular formula C24H30N8S and a molecular weight of 462.63 g/mol. Its IUPAC name is 5-[[3-(aminomethyl)piperidin-1-yl]methyl]-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-[[3-(aminomethyl)piperidin-1-yl]methyl]-N-[3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID118008820
Molecular FormulaC24H30N8S
Molecular Weight462.63 g/mol
Exact Mass462.23
IUPAC Name5-[[3-(aminomethyl)piperidin-1-yl]methyl]-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(CN5CCCC(CN)C5)c34)c2)s1
InChIInChI=1S/C24H30N8S/c1-16(2)23-29-30-24(33-23)18-6-3-7-20(11-18)28-22-21-19(8-10-32(21)27-15-26-22)14-31-9-4-5-17(12-25)13-31/h3,6-8,10-11,15-17H,4-5,9,12-14,25H2,1-2H3,(H,26,27,28)
InChIKeyFHIOHGRHXFTMNN-UHFFFAOYSA-N
XLogP4.29
TPSA97.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.63
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(aminomethyl)piperidin-1-yl]methyl]-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-[[3-(aminomethyl)piperidin-1-yl]methyl]-N-[3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 118008820) is 5-[[3-(aminomethyl)piperidin-1-yl]methyl]-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-[[3-(aminomethyl)piperidin-1-yl]methyl]-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-[[3-(aminomethyl)piperidin-1-yl]methyl]-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(CN5CCCC(CN)C5)c34)c2)s1.
What is the InChIKey of 5-[[3-(aminomethyl)piperidin-1-yl]methyl]-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 FHIOHGRHXFTMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N8S/c1-16(2)23-29-30-24(33-23)18-6-3-7-20(11-18)28-22-21-19(8-10-32(21)27-15-26-22)14-31-9-4-5-17(12-25)13-31/h3,6-8,10-11,15-17H,4-5,9,12-14,25H2,1-2H3,(H,26,27,28).
What are the key properties of 5-[[3-(aminomethyl)piperidin-1-yl]methyl]-N-[3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
5-[[3-(aminomethyl)piperidin-1-yl]methyl]-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 462.63 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(aminomethyl)piperidin-1-yl]methyl]-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 118008820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).