6-[(butan-2-ylamino)methyl]-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

C21H25N5OS — CID 71599928

IUPAC6-[(butan-2-ylamino)methyl]-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCCC(C)NCc1cn2ncnc(N)c2c1-c1cc2cc(C)cc(OC)c2s1
InChIInChI=1S/C21H25N5OS/c1-5-13(3)23-9-15-10-26-19(21(22)24-11-25-26)18(15)17-8-14-6-12(2)7-16(27-4)20(14)28-17/h6-8,10-11,13,23H,5,9H2,1-4H3,(H2,22,24,25)
InChIKeyXXQXPANKTHDMPO-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.40
Rot. Bonds6

About 6-[(butan-2-ylamino)methyl]-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

6-[(butan-2-ylamino)methyl]-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 71599928) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is 6-[(butan-2-ylamino)methyl]-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name6-[(butan-2-ylamino)methyl]-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID71599928
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC Name6-[(butan-2-ylamino)methyl]-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCCC(C)NCc1cn2ncnc(N)c2c1-c1cc2cc(C)cc(OC)c2s1
InChIInChI=1S/C21H25N5OS/c1-5-13(3)23-9-15-10-26-19(21(22)24-11-25-26)18(15)17-8-14-6-12(2)7-16(27-4)20(14)28-17/h6-8,10-11,13,23H,5,9H2,1-4H3,(H2,22,24,25)
InChIKeyXXQXPANKTHDMPO-UHFFFAOYSA-N
XLogP4.40
TPSA77.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(butan-2-ylamino)methyl]-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 6-[(butan-2-ylamino)methyl]-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 71599928) is 6-[(butan-2-ylamino)methyl]-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 6-[(butan-2-ylamino)methyl]-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 6-[(butan-2-ylamino)methyl]-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is CCC(C)NCc1cn2ncnc(N)c2c1-c1cc2cc(C)cc(OC)c2s1.
What is the InChIKey of 6-[(butan-2-ylamino)methyl]-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is XXQXPANKTHDMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS/c1-5-13(3)23-9-15-10-26-19(21(22)24-11-25-26)18(15)17-8-14-6-12(2)7-16(27-4)20(14)28-17/h6-8,10-11,13,23H,5,9H2,1-4H3,(H2,22,24,25).
What are the key properties of 6-[(butan-2-ylamino)methyl]-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
6-[(butan-2-ylamino)methyl]-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 395.53 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(butan-2-ylamino)methyl]-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 71599928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).