N,N-dimethyl-2-[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanamine

C21H21N9 — CID 45381018

IUPACN,N-dimethyl-2-[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanamine
SMILESCN(C)CCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1
InChIInChI=1S/C21H21N9/c1-28(2)8-9-29-14-17(11-24-29)19-12-23-20-21(25-19)30(27-26-20)13-15-5-6-18-16(10-15)4-3-7-22-18/h3-7,10-12,14H,8-9,13H2,1-2H3
InChIKeyBWWZBAPDCWXGKS-UHFFFAOYSA-N
MW399.46 g/mol
LogP2.24
Rot. Bonds6

About N,N-dimethyl-2-[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanamine

N,N-dimethyl-2-[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanamine (PubChem CID 45381018) has the molecular formula C21H21N9 and a molecular weight of 399.46 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanamine
PubChem CID45381018
Molecular FormulaC21H21N9
Molecular Weight399.46 g/mol
Exact Mass399.19
IUPAC NameN,N-dimethyl-2-[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanamine
SMILESCN(C)CCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1
InChIInChI=1S/C21H21N9/c1-28(2)8-9-29-14-17(11-24-29)19-12-23-20-21(25-19)30(27-26-20)13-15-5-6-18-16(10-15)4-3-7-22-18/h3-7,10-12,14H,8-9,13H2,1-2H3
InChIKeyBWWZBAPDCWXGKS-UHFFFAOYSA-N
XLogP2.24
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanamine?
The IUPAC name of N,N-dimethyl-2-[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanamine (CID 45381018) is N,N-dimethyl-2-[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanamine is CN(C)CCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1.
What is the InChIKey of N,N-dimethyl-2-[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanamine?
The InChIKey is BWWZBAPDCWXGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N9/c1-28(2)8-9-29-14-17(11-24-29)19-12-23-20-21(25-19)30(27-26-20)13-15-5-6-18-16(10-15)4-3-7-22-18/h3-7,10-12,14H,8-9,13H2,1-2H3.
What are the key properties of N,N-dimethyl-2-[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanamine?
N,N-dimethyl-2-[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanamine has a molecular weight of 399.46 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanamine is sourced from PubChem (CID 45381018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).