N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C20H23N9S — CID 133489216

IUPACN-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESc1cnc(N2CCN(CCCNc3ccc4nnc(-c5ccsc5)n4n3)CC2)nc1
InChIInChI=1S/C20H23N9S/c1-6-22-20(23-7-1)28-12-10-27(11-13-28)9-2-8-21-17-3-4-18-24-25-19(29(18)26-17)16-5-14-30-15-16/h1,3-7,14-15H,2,8-13H2,(H,21,26)
InChIKeyWEIVCWOHSVMPRU-UHFFFAOYSA-N
MW421.53 g/mol
LogP2.27
Rot. Bonds7

About N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 133489216) has the molecular formula C20H23N9S and a molecular weight of 421.53 g/mol. Its IUPAC name is N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID133489216
Molecular FormulaC20H23N9S
Molecular Weight421.53 g/mol
Exact Mass421.18
IUPAC NameN-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESc1cnc(N2CCN(CCCNc3ccc4nnc(-c5ccsc5)n4n3)CC2)nc1
InChIInChI=1S/C20H23N9S/c1-6-22-20(23-7-1)28-12-10-27(11-13-28)9-2-8-21-17-3-4-18-24-25-19(29(18)26-17)16-5-14-30-15-16/h1,3-7,14-15H,2,8-13H2,(H,21,26)
InChIKeyWEIVCWOHSVMPRU-UHFFFAOYSA-N
XLogP2.27
TPSA87.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133489634
N-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N'-[3-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine
CID 133490027
N-[2-(4-fluorophenyl)ethyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133488143
N-(1-morpholin-4-ylpropan-2-yl)-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133489798
N-(2-morpholin-4-ylpropyl)-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133489519
N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133489914
N-[[4-(methoxymethyl)phenyl]methyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133489560
N-pentan-3-yl-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133488071
N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]quinoxalin-2-amine
CID 36784384
N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133488984
2-methyl-1-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940892
N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3-thiophen-3-ylpropanamide
CID 39540383

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 133489216) is N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is c1cnc(N2CCN(CCCNc3ccc4nnc(-c5ccsc5)n4n3)CC2)nc1.
What is the InChIKey of N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is WEIVCWOHSVMPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N9S/c1-6-22-20(23-7-1)28-12-10-27(11-13-28)9-2-8-21-17-3-4-18-24-25-19(29(18)26-17)16-5-14-30-15-16/h1,3-7,14-15H,2,8-13H2,(H,21,26).
What are the key properties of N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 421.53 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 133489216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).