4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[6-(difluoromethoxy)pyridazin-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile

C33H28F2N12O — CID 177316961

IUPAC4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[6-(difluoromethoxy)pyridazin-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
SMILESN#Cc1nccc(NC2CCN(Cc3ccc(-n4c(-c5cccnc5N)nc5ccc(-c6ccc(OC(F)F)nn6)nc54)cc3)CC2)n1
InChIInChI=1S/C33H28F2N12O/c34-33(35)48-29-10-9-25(44-45-29)24-7-8-26-32(41-24)47(31(42-26)23-2-1-14-39-30(23)37)22-5-3-20(4-6-22)19-46-16-12-21(13-17-46)40-27-11-15-38-28(18-36)43-27/h1-11,14-15,21,33H,12-13,16-17,19H2,(H2,37,39)(H,38,40,43)
InChIKeyLMNWVMXSYKBCBF-UHFFFAOYSA-N
MW646.67 g/mol
LogP4.86
Rot. Bonds9

About 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[6-(difluoromethoxy)pyridazin-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile

4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[6-(difluoromethoxy)pyridazin-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile (PubChem CID 177316961) has the molecular formula C33H28F2N12O and a molecular weight of 646.67 g/mol. Its IUPAC name is 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[6-(difluoromethoxy)pyridazin-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[6-(difluoromethoxy)pyridazin-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
PubChem CID177316961
Molecular FormulaC33H28F2N12O
Molecular Weight646.67 g/mol
Exact Mass646.25
IUPAC Name4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[6-(difluoromethoxy)pyridazin-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
SMILESN#Cc1nccc(NC2CCN(Cc3ccc(-n4c(-c5cccnc5N)nc5ccc(-c6ccc(OC(F)F)nn6)nc54)cc3)CC2)n1
InChIInChI=1S/C33H28F2N12O/c34-33(35)48-29-10-9-25(44-45-29)24-7-8-26-32(41-24)47(31(42-26)23-2-1-14-39-30(23)37)22-5-3-20(4-6-22)19-46-16-12-21(13-17-46)40-27-11-15-38-28(18-36)43-27/h1-11,14-15,21,33H,12-13,16-17,19H2,(H2,37,39)(H,38,40,43)
InChIKeyLMNWVMXSYKBCBF-UHFFFAOYSA-N
XLogP4.86
TPSA169.47 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.67
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[6-(difluoromethoxy)pyridazin-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

7-methoxy-N-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-1,5-naphthyridin-4-amine
CID 25064730
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-(6-methoxy-3-pyridinyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 57390672
N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 57390673
N-[5-[4-(dimethylamino)piperidin-1-yl]-6-methoxy-2-pyridinyl]-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 90654466
6-[6-(6-methoxy-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-N-piperidin-4-ylpyridin-2-amine
CID 44449000
N-(4-(4-methylpiperazin-1-yl)benzyl)-3-(4-(trifluoromethoxy)phenyl)imidazo[1,2-b]pyridazin-6-amine
CID 44530412
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
CID 44530413
N-((6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl)-7-methoxy-1,5-naphthyridin-4-amine
CID 45102733
N-((6-(3,4-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl)-7-methoxy-1,5-naphthyridin-4-amine
CID 45487862
7-methoxy-N-((6-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl)-1,5-naphthyridin-4-amine
CID 45487864
7-(4-((1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 46879451

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[6-(difluoromethoxy)pyridazin-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?
The IUPAC name of 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[6-(difluoromethoxy)pyridazin-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile (CID 177316961) is 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[6-(difluoromethoxy)pyridazin-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[6-(difluoromethoxy)pyridazin-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[6-(difluoromethoxy)pyridazin-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile is N#Cc1nccc(NC2CCN(Cc3ccc(-n4c(-c5cccnc5N)nc5ccc(-c6ccc(OC(F)F)nn6)nc54)cc3)CC2)n1.
What is the InChIKey of 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[6-(difluoromethoxy)pyridazin-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?
The InChIKey is LMNWVMXSYKBCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F2N12O/c34-33(35)48-29-10-9-25(44-45-29)24-7-8-26-32(41-24)47(31(42-26)23-2-1-14-39-30(23)37)22-5-3-20(4-6-22)19-46-16-12-21(13-17-46)40-27-11-15-38-28(18-36)43-27/h1-11,14-15,21,33H,12-13,16-17,19H2,(H2,37,39)(H,38,40,43).
What are the key properties of 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[6-(difluoromethoxy)pyridazin-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?
4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[6-(difluoromethoxy)pyridazin-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile has a molecular weight of 646.67 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[6-(difluoromethoxy)pyridazin-3-yl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile is sourced from PubChem (CID 177316961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).