6-[3-(aminomethyl)phenyl]-N-[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine;tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]methylamino]piperidine-1-carboxylate

C56H67N15O2 — CID 158571020

IUPAC6-[3-(aminomethyl)phenyl]-N-[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine;tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]methylamino]piperidine-1-carboxylate
SMILESCC1CCCN1c1cccc(Nc2cc(-c3cccc(CN)c3)nn3ccnc23)n1.CC1CCCN1c1cccc(Nc2cc(-c3cccc(CNC4CCN(C(=O)OC(C)(C)C)CC4)c3)nn3ccnc23)n1
InChIInChI=1S/C33H42N8O2.C23H25N7/c1-23-8-7-16-40(23)30-12-6-11-29(37-30)36-28-21-27(38-41-19-15-34-31(28)41)25-10-5-9-24(20-25)22-35-26-13-17-39(18-14-26)32(42)43-33(2,3)4;1-16-5-4-11-29(16)22-9-3-8-21(27-22)26-20-14-19(28-30-12-10-25-23(20)30)18-7-2-6-17(13-18)15-24/h5-6,9-12,15,19-21,23,26,35H,7-8,13-14,16-18,22H2,1-4H3,(H,36,37);2-3,6-10,12-14,16H,4-5,11,15,24H2,1H3,(H,26,27)
InChIKeyHSBSLEIIUSOEOV-UHFFFAOYSA-N
MW982.26 g/mol
LogP9.99
Rot. Bonds12

About 6-[3-(aminomethyl)phenyl]-N-[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine;tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]methylamino]piperidine-1-carboxylate

6-[3-(aminomethyl)phenyl]-N-[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine;tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]methylamino]piperidine-1-carboxylate (PubChem CID 158571020) has the molecular formula C56H67N15O2 and a molecular weight of 982.26 g/mol. Its IUPAC name is 6-[3-(aminomethyl)phenyl]-N-[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine;tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Name6-[3-(aminomethyl)phenyl]-N-[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine;tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]methylamino]piperidine-1-carboxylate
PubChem CID158571020
Molecular FormulaC56H67N15O2
Molecular Weight982.26 g/mol
Exact Mass981.56
IUPAC Name6-[3-(aminomethyl)phenyl]-N-[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine;tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]methylamino]piperidine-1-carboxylate
SMILESCC1CCCN1c1cccc(Nc2cc(-c3cccc(CN)c3)nn3ccnc23)n1.CC1CCCN1c1cccc(Nc2cc(-c3cccc(CNC4CCN(C(=O)OC(C)(C)C)CC4)c3)nn3ccnc23)n1
InChIInChI=1S/C33H42N8O2.C23H25N7/c1-23-8-7-16-40(23)30-12-6-11-29(37-30)36-28-21-27(38-41-19-15-34-31(28)41)25-10-5-9-24(20-25)22-35-26-13-17-39(18-14-26)32(42)43-33(2,3)4;1-16-5-4-11-29(16)22-9-3-8-21(27-22)26-20-14-19(28-30-12-10-25-23(20)30)18-7-2-6-17(13-18)15-24/h5-6,9-12,15,19-21,23,26,35H,7-8,13-14,16-18,22H2,1-4H3,(H,36,37);2-3,6-10,12-14,16H,4-5,11,15,24H2,1H3,(H,26,27)
InChIKeyHSBSLEIIUSOEOV-UHFFFAOYSA-N
XLogP9.99
TPSA184.29 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500982.26
LogP ≤ 59.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze 6-[3-(aminomethyl)phenyl]-N-[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine;tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]methylamino]piperidine-1-carboxylate with MolForge

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Related Compounds

3-[1-[[4-[3-amino-1-[2-(1H-imidazol-5-yl)ethyl]-5-phenylpyrazolo[3,4-b]pyridin-6-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 11296432
3-{4,6-Diamino-2-[1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl}-5,5-dimethyl-1,3-oxazolidin-2-one
CID 56645935
Tert-butyl 4-[4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 57406219
US11111247, Example 11
CID 146478680
tert-butyl N-[[3-[3-(4-pyridyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]methyl]carbamate
CID 90670247
1-[4-[5-[1-[(1-Benzyltriazol-4-yl)methyl]-6-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 145977420
ethyl 3-(3-(2-oxo-2,3-dihydro-1H-benzo[d]imidazol-4-yl)-2-(pyridin-4-yl)-1,2-dihydropyrazolo[1,5-a]pyrimidin-7-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 44227474
N-Pyridin-3-yl-4-(4-{3-[3-({[(2,2,2-trifluoroethyl)amino]carbonyl}amino)phenyl]imidazo[1,2-b]pyridazin-7-yl}-1H-pyrazol-1-yl)piperidine-1-carboxamide
CID 57387892
N-[3-(7-{1-[1-(Pyrrolidin-1-ylcarbonyl)piperidin-4-yl]-1H-pyrazol-4-yl}imidazo[1,2-b]pyridazin-3-yl)phenyl]-N'-(2,2,2-trifluoroethyl)urea
CID 67980012
Tert-butyl 3-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 68162767
N-[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-6-[3-[(piperidin-4-ylamino)methyl]phenyl]imidazo[1,2-b]pyridazin-8-amine
CID 71525358
N-(6-(2-methylpyrrolidin-1-yl)pyridin-2-yl)-6-(3-(piperidin-1-ylmethyl)phenyl)imidazo[1,2-b]pyridazin-8-amine
CID 71526357

Frequently Asked Questions

What is the IUPAC name of 6-[3-(aminomethyl)phenyl]-N-[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine;tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]methylamino]piperidine-1-carboxylate?
The IUPAC name of 6-[3-(aminomethyl)phenyl]-N-[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine;tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]methylamino]piperidine-1-carboxylate (CID 158571020) is 6-[3-(aminomethyl)phenyl]-N-[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine;tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]methylamino]piperidine-1-carboxylate.
What is the SMILES notation for 6-[3-(aminomethyl)phenyl]-N-[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine;tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]methylamino]piperidine-1-carboxylate?
The canonical SMILES for 6-[3-(aminomethyl)phenyl]-N-[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine;tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]methylamino]piperidine-1-carboxylate is CC1CCCN1c1cccc(Nc2cc(-c3cccc(CN)c3)nn3ccnc23)n1.CC1CCCN1c1cccc(Nc2cc(-c3cccc(CNC4CCN(C(=O)OC(C)(C)C)CC4)c3)nn3ccnc23)n1.
What is the InChIKey of 6-[3-(aminomethyl)phenyl]-N-[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine;tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]methylamino]piperidine-1-carboxylate?
The InChIKey is HSBSLEIIUSOEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N8O2.C23H25N7/c1-23-8-7-16-40(23)30-12-6-11-29(37-30)36-28-21-27(38-41-19-15-34-31(28)41)25-10-5-9-24(20-25)22-35-26-13-17-39(18-14-26)32(42)43-33(2,3)4;1-16-5-4-11-29(16)22-9-3-8-21(27-22)26-20-14-19(28-30-12-10-25-23(20)30)18-7-2-6-17(13-18)15-24/h5-6,9-12,15,19-21,23,26,35H,7-8,13-14,16-18,22H2,1-4H3,(H,36,37);2-3,6-10,12-14,16H,4-5,11,15,24H2,1H3,(H,26,27).
What are the key properties of 6-[3-(aminomethyl)phenyl]-N-[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine;tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]methylamino]piperidine-1-carboxylate?
6-[3-(aminomethyl)phenyl]-N-[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine;tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]methylamino]piperidine-1-carboxylate has a molecular weight of 982.26 g/mol, XLogP of 9.99, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(aminomethyl)phenyl]-N-[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]imidazo[1,2-b]pyridazin-8-amine;tert-butyl 4-[[3-[8-[[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]phenyl]methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 158571020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).