N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine

C25H25F3N6O — CID 44530412

IUPACN-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
SMILESCN1CCN(c2ccc(CNc3ccc4ncc(-c5ccc(OC(F)(F)F)cc5)n4n3)cc2)CC1
InChIInChI=1S/C25H25F3N6O/c1-32-12-14-33(15-13-32)20-6-2-18(3-7-20)16-29-23-10-11-24-30-17-22(34(24)31-23)19-4-8-21(9-5-19)35-25(26,27)28/h2-11,17H,12-16H2,1H3,(H,29,31)
InChIKeyKZFDCZRBONTTAL-UHFFFAOYSA-N
MW482.51 g/mol
LogP4.66
Rot. Bonds6

About N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine

N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine (PubChem CID 44530412) has the molecular formula C25H25F3N6O and a molecular weight of 482.51 g/mol. Its IUPAC name is N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
PubChem CID44530412
Molecular FormulaC25H25F3N6O
Molecular Weight482.51 g/mol
Exact Mass482.20
IUPAC NameN-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
SMILESCN1CCN(c2ccc(CNc3ccc4ncc(-c5ccc(OC(F)(F)F)cc5)n4n3)cc2)CC1
InChIInChI=1S/C25H25F3N6O/c1-32-12-14-33(15-13-32)20-6-2-18(3-7-20)16-29-23-10-11-24-30-17-22(34(24)31-23)19-4-8-21(9-5-19)35-25(26,27)28/h2-11,17H,12-16H2,1H3,(H,29,31)
InChIKeyKZFDCZRBONTTAL-UHFFFAOYSA-N
XLogP4.66
TPSA57.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

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CID 72202474
N-[(1-methylpiperidin-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
CID 24795070
Ibrutinib N-desacryloyl impurity
CID 58223272
5-(4-Methoxyphenyl)-N-(4-(4-methylpiperazin-1-yl)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 44556112
Pyrazolo[1,5-b]pyridazine deriv. 69
CID 6539411
Pyrazolo[1,5-b]pyridazine deriv. 70
CID 6539412
7-methoxy-N-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-1,5-naphthyridin-4-amine
CID 25064730
N-(Piperidin-4-Ylmethyl)-3-[3-(Trifluoromethyloxy)phenyl]-[1,2,3]triazolo[4,5-B]pyridin-5-Amine
CID 53372541
N-(2,4-difluorophenyl)-3-(2-methoxy-5-(3-(4-methylpiperazin-1-yl)prop-1-ynyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 11634558
7-(4-((1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-fluorophenyl)-3-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 46879452
7-(2-Methoxyphenyl)-N-(4-(4-methylpiperazin-1-yl)phenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 54577892
(2S)-1-[4-[4-[[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-1-yl]propan-2-ol
CID 57390492

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine (CID 44530412) is N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine is CN1CCN(c2ccc(CNc3ccc4ncc(-c5ccc(OC(F)(F)F)cc5)n4n3)cc2)CC1.
What is the InChIKey of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine?
The InChIKey is KZFDCZRBONTTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O/c1-32-12-14-33(15-13-32)20-6-2-18(3-7-20)16-29-23-10-11-24-30-17-22(34(24)31-23)19-4-8-21(9-5-19)35-25(26,27)28/h2-11,17H,12-16H2,1H3,(H,29,31).
What are the key properties of N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine?
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine has a molecular weight of 482.51 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 44530412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).