N,N-dimethyl-2-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]ethanamine

C23H24N8 — CID 59320446

IUPACN,N-dimethyl-2-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]ethanamine
SMILESCc1ccc2nnc(Cc3ccc4ncc(-c5cnn(CCN(C)C)c5)cc4c3)n2n1
InChIInChI=1S/C23H24N8/c1-16-4-7-22-26-27-23(31(22)28-16)11-17-5-6-21-18(10-17)12-19(13-24-21)20-14-25-30(15-20)9-8-29(2)3/h4-7,10,12-15H,8-9,11H2,1-3H3
InChIKeyPKDGJDFSXILBSE-UHFFFAOYSA-N
MW412.50 g/mol
LogP3.00
Rot. Bonds6

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

N,N-dimethyl-2-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]ethanamine (PubChem CID 59320446) has the molecular formula C23H24N8 and a molecular weight of 412.50 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]ethanamine
PubChem CID59320446
Molecular FormulaC23H24N8
Molecular Weight412.50 g/mol
Exact Mass412.21
IUPAC NameN,N-dimethyl-2-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]ethanamine
SMILESCc1ccc2nnc(Cc3ccc4ncc(-c5cnn(CCN(C)C)c5)cc4c3)n2n1
InChIInChI=1S/C23H24N8/c1-16-4-7-22-26-27-23(31(22)28-16)11-17-5-6-21-18(10-17)12-19(13-24-21)20-14-25-30(15-20)9-8-29(2)3/h4-7,10,12-15H,8-9,11H2,1-3H3
InChIKeyPKDGJDFSXILBSE-UHFFFAOYSA-N
XLogP3.00
TPSA77.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]ethanamine?
The IUPAC name of N,N-dimethyl-2-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]ethanamine (CID 59320446) is N,N-dimethyl-2-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]ethanamine is Cc1ccc2nnc(Cc3ccc4ncc(-c5cnn(CCN(C)C)c5)cc4c3)n2n1.
What is the InChIKey of N,N-dimethyl-2-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]ethanamine?
The InChIKey is PKDGJDFSXILBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8/c1-16-4-7-22-26-27-23(31(22)28-16)11-17-5-6-21-18(10-17)12-19(13-24-21)20-14-25-30(15-20)9-8-29(2)3/h4-7,10,12-15H,8-9,11H2,1-3H3.
What are the key properties of N,N-dimethyl-2-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]ethanamine?
N,N-dimethyl-2-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]ethanamine has a molecular weight of 412.50 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]ethanamine is sourced from PubChem (CID 59320446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).