N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-thiophen-3-ylimidazo[1,2-b]pyridazin-6-amine;1-[2-[(3-thiophen-3-ylimidazo[1,2-b]pyridazin-6-yl)amino]ethyl]imidazolidin-2-one

C32H34N12OS2 — CID 158885182

IUPACN-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-thiophen-3-ylimidazo[1,2-b]pyridazin-6-amine;1-[2-[(3-thiophen-3-ylimidazo[1,2-b]pyridazin-6-yl)amino]ethyl]imidazolidin-2-one
SMILESCc1[nH]ncc1CCCNc1ccc2ncc(-c3ccsc3)n2n1.O=C1NCCN1CCNc1ccc2ncc(-c3ccsc3)n2n1
InChIInChI=1S/C17H18N6S.C15H16N6OS/c1-12-13(9-20-21-12)3-2-7-18-16-4-5-17-19-10-15(23(17)22-16)14-6-8-24-11-14;22-15-17-5-7-20(15)6-4-16-13-1-2-14-18-9-12(21(14)19-13)11-3-8-23-10-11/h4-6,8-11H,2-3,7H2,1H3,(H,18,22)(H,20,21);1-3,8-10H,4-7H2,(H,16,19)(H,17,22)
InChIKeyJDNRCAHCOBROAX-UHFFFAOYSA-N
MW666.84 g/mol
LogP5.43
Rot. Bonds11

About N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-thiophen-3-ylimidazo[1,2-b]pyridazin-6-amine;1-[2-[(3-thiophen-3-ylimidazo[1,2-b]pyridazin-6-yl)amino]ethyl]imidazolidin-2-one

N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-thiophen-3-ylimidazo[1,2-b]pyridazin-6-amine;1-[2-[(3-thiophen-3-ylimidazo[1,2-b]pyridazin-6-yl)amino]ethyl]imidazolidin-2-one (PubChem CID 158885182) has the molecular formula C32H34N12OS2 and a molecular weight of 666.84 g/mol. Its IUPAC name is N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-thiophen-3-ylimidazo[1,2-b]pyridazin-6-amine;1-[2-[(3-thiophen-3-ylimidazo[1,2-b]pyridazin-6-yl)amino]ethyl]imidazolidin-2-one.

Molecular Properties

Compound NameN-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-thiophen-3-ylimidazo[1,2-b]pyridazin-6-amine;1-[2-[(3-thiophen-3-ylimidazo[1,2-b]pyridazin-6-yl)amino]ethyl]imidazolidin-2-one
PubChem CID158885182
Molecular FormulaC32H34N12OS2
Molecular Weight666.84 g/mol
Exact Mass666.24
IUPAC NameN-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-thiophen-3-ylimidazo[1,2-b]pyridazin-6-amine;1-[2-[(3-thiophen-3-ylimidazo[1,2-b]pyridazin-6-yl)amino]ethyl]imidazolidin-2-one
SMILESCc1[nH]ncc1CCCNc1ccc2ncc(-c3ccsc3)n2n1.O=C1NCCN1CCNc1ccc2ncc(-c3ccsc3)n2n1
InChIInChI=1S/C17H18N6S.C15H16N6OS/c1-12-13(9-20-21-12)3-2-7-18-16-4-5-17-19-10-15(23(17)22-16)14-6-8-24-11-14;22-15-17-5-7-20(15)6-4-16-13-1-2-14-18-9-12(21(14)19-13)11-3-8-23-10-11/h4-6,8-11H,2-3,7H2,1H3,(H,18,22)(H,20,21);1-3,8-10H,4-7H2,(H,16,19)(H,17,22)
InChIKeyJDNRCAHCOBROAX-UHFFFAOYSA-N
XLogP5.43
TPSA145.46 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500666.84
LogP ≤ 55.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-thiophen-3-ylimidazo[1,2-b]pyridazin-6-amine;1-[2-[(3-thiophen-3-ylimidazo[1,2-b]pyridazin-6-yl)amino]ethyl]imidazolidin-2-one?
The IUPAC name of N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-thiophen-3-ylimidazo[1,2-b]pyridazin-6-amine;1-[2-[(3-thiophen-3-ylimidazo[1,2-b]pyridazin-6-yl)amino]ethyl]imidazolidin-2-one (CID 158885182) is N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-thiophen-3-ylimidazo[1,2-b]pyridazin-6-amine;1-[2-[(3-thiophen-3-ylimidazo[1,2-b]pyridazin-6-yl)amino]ethyl]imidazolidin-2-one.
What is the SMILES notation for N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-thiophen-3-ylimidazo[1,2-b]pyridazin-6-amine;1-[2-[(3-thiophen-3-ylimidazo[1,2-b]pyridazin-6-yl)amino]ethyl]imidazolidin-2-one?
The canonical SMILES for N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-thiophen-3-ylimidazo[1,2-b]pyridazin-6-amine;1-[2-[(3-thiophen-3-ylimidazo[1,2-b]pyridazin-6-yl)amino]ethyl]imidazolidin-2-one is Cc1[nH]ncc1CCCNc1ccc2ncc(-c3ccsc3)n2n1.O=C1NCCN1CCNc1ccc2ncc(-c3ccsc3)n2n1.
What is the InChIKey of N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-thiophen-3-ylimidazo[1,2-b]pyridazin-6-amine;1-[2-[(3-thiophen-3-ylimidazo[1,2-b]pyridazin-6-yl)amino]ethyl]imidazolidin-2-one?
The InChIKey is JDNRCAHCOBROAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6S.C15H16N6OS/c1-12-13(9-20-21-12)3-2-7-18-16-4-5-17-19-10-15(23(17)22-16)14-6-8-24-11-14;22-15-17-5-7-20(15)6-4-16-13-1-2-14-18-9-12(21(14)19-13)11-3-8-23-10-11/h4-6,8-11H,2-3,7H2,1H3,(H,18,22)(H,20,21);1-3,8-10H,4-7H2,(H,16,19)(H,17,22).
What are the key properties of N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-thiophen-3-ylimidazo[1,2-b]pyridazin-6-amine;1-[2-[(3-thiophen-3-ylimidazo[1,2-b]pyridazin-6-yl)amino]ethyl]imidazolidin-2-one?
N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-thiophen-3-ylimidazo[1,2-b]pyridazin-6-amine;1-[2-[(3-thiophen-3-ylimidazo[1,2-b]pyridazin-6-yl)amino]ethyl]imidazolidin-2-one has a molecular weight of 666.84 g/mol, XLogP of 5.43, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-thiophen-3-ylimidazo[1,2-b]pyridazin-6-amine;1-[2-[(3-thiophen-3-ylimidazo[1,2-b]pyridazin-6-yl)amino]ethyl]imidazolidin-2-one is sourced from PubChem (CID 158885182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).