N-[3-(4-methylpiperazin-1-yl)phenyl]-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine

C21H24N8 — CID 66711644

IUPACN-[3-(4-methylpiperazin-1-yl)phenyl]-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCN1CCN(c2cccc(Nc3ncc4ccc(-c5cnn(C)c5)n4n3)c2)CC1
InChIInChI=1S/C21H24N8/c1-26-8-10-28(11-9-26)18-5-3-4-17(12-18)24-21-22-14-19-6-7-20(29(19)25-21)16-13-23-27(2)15-16/h3-7,12-15H,8-11H2,1-2H3,(H,24,25)
InChIKeyOFVPSJRNGZVNMB-UHFFFAOYSA-N
MW388.48 g/mol
LogP2.63
Rot. Bonds4

About N-[3-(4-methylpiperazin-1-yl)phenyl]-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine

N-[3-(4-methylpiperazin-1-yl)phenyl]-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 66711644) has the molecular formula C21H24N8 and a molecular weight of 388.48 g/mol. Its IUPAC name is N-[3-(4-methylpiperazin-1-yl)phenyl]-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound NameN-[3-(4-methylpiperazin-1-yl)phenyl]-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID66711644
Molecular FormulaC21H24N8
Molecular Weight388.48 g/mol
Exact Mass388.21
IUPAC NameN-[3-(4-methylpiperazin-1-yl)phenyl]-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCN1CCN(c2cccc(Nc3ncc4ccc(-c5cnn(C)c5)n4n3)c2)CC1
InChIInChI=1S/C21H24N8/c1-26-8-10-28(11-9-26)18-5-3-4-17(12-18)24-21-22-14-19-6-7-20(29(19)25-21)16-13-23-27(2)15-16/h3-7,12-15H,8-11H2,1-2H3,(H,24,25)
InChIKeyOFVPSJRNGZVNMB-UHFFFAOYSA-N
XLogP2.63
TPSA66.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylpiperazin-1-yl)phenyl]-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The IUPAC name of N-[3-(4-methylpiperazin-1-yl)phenyl]-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 66711644) is N-[3-(4-methylpiperazin-1-yl)phenyl]-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for N-[3-(4-methylpiperazin-1-yl)phenyl]-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for N-[3-(4-methylpiperazin-1-yl)phenyl]-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine is CN1CCN(c2cccc(Nc3ncc4ccc(-c5cnn(C)c5)n4n3)c2)CC1.
What is the InChIKey of N-[3-(4-methylpiperazin-1-yl)phenyl]-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is OFVPSJRNGZVNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8/c1-26-8-10-28(11-9-26)18-5-3-4-17(12-18)24-21-22-14-19-6-7-20(29(19)25-21)16-13-23-27(2)15-16/h3-7,12-15H,8-11H2,1-2H3,(H,24,25).
What are the key properties of N-[3-(4-methylpiperazin-1-yl)phenyl]-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine?
N-[3-(4-methylpiperazin-1-yl)phenyl]-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 388.48 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylpiperazin-1-yl)phenyl]-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 66711644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).