N-(5-chloro-2-methoxyphenyl)-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide

C20H24ClN7O2 — CID 20903889

IUPACN-(5-chloro-2-methoxyphenyl)-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
SMILESCOc1ccc(Cl)cc1NC(=O)CCc1nnc2ccc(N3CCN(C)CC3)nn12
InChIInChI=1S/C20H24ClN7O2/c1-26-9-11-27(12-10-26)19-6-5-17-23-24-18(28(17)25-19)7-8-20(29)22-15-13-14(21)3-4-16(15)30-2/h3-6,13H,7-12H2,1-2H3,(H,22,29)
InChIKeyLUIYUUKWBOYLAL-UHFFFAOYSA-N
MW429.91 g/mol
LogP2.11
Rot. Bonds6

About N-(5-chloro-2-methoxyphenyl)-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide

N-(5-chloro-2-methoxyphenyl)-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide (PubChem CID 20903889) has the molecular formula C20H24ClN7O2 and a molecular weight of 429.91 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
PubChem CID20903889
Molecular FormulaC20H24ClN7O2
Molecular Weight429.91 g/mol
Exact Mass429.17
IUPAC NameN-(5-chloro-2-methoxyphenyl)-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
SMILESCOc1ccc(Cl)cc1NC(=O)CCc1nnc2ccc(N3CCN(C)CC3)nn12
InChIInChI=1S/C20H24ClN7O2/c1-26-9-11-27(12-10-26)19-6-5-17-23-24-18(28(17)25-19)7-8-20(29)22-15-13-14(21)3-4-16(15)30-2/h3-6,13H,7-12H2,1-2H3,(H,22,29)
InChIKeyLUIYUUKWBOYLAL-UHFFFAOYSA-N
XLogP2.11
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.91
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide (CID 20903889) is N-(5-chloro-2-methoxyphenyl)-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide is COc1ccc(Cl)cc1NC(=O)CCc1nnc2ccc(N3CCN(C)CC3)nn12.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide?
The InChIKey is LUIYUUKWBOYLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN7O2/c1-26-9-11-27(12-10-26)19-6-5-17-23-24-18(28(17)25-19)7-8-20(29)22-15-13-14(21)3-4-16(15)30-2/h3-6,13H,7-12H2,1-2H3,(H,22,29).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide?
N-(5-chloro-2-methoxyphenyl)-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide has a molecular weight of 429.91 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide is sourced from PubChem (CID 20903889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).