2-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-N-ethyl-3-phenylimidazo[1,2-b]pyridazine-6-carboxamide

C32H31N9O — CID 177349943

IUPAC2-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-N-ethyl-3-phenylimidazo[1,2-b]pyridazine-6-carboxamide
SMILESCCNC(=O)c1ccc2nc(-c3ccc(CN4CCC(Nc5ccnc(C#N)n5)CC4)cc3)c(-c3ccccc3)n2n1
InChIInChI=1S/C32H31N9O/c1-2-34-32(42)26-12-13-29-38-30(31(41(29)39-26)24-6-4-3-5-7-24)23-10-8-22(9-11-23)21-40-18-15-25(16-19-40)36-27-14-17-35-28(20-33)37-27/h3-14,17,25H,2,15-16,18-19,21H2,1H3,(H,34,42)(H,35,36,37)
InChIKeyBXJWHKVNSGPLGF-UHFFFAOYSA-N
MW557.66 g/mol
LogP4.55
Rot. Bonds8

About 2-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-N-ethyl-3-phenylimidazo[1,2-b]pyridazine-6-carboxamide

2-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-N-ethyl-3-phenylimidazo[1,2-b]pyridazine-6-carboxamide (PubChem CID 177349943) has the molecular formula C32H31N9O and a molecular weight of 557.66 g/mol. Its IUPAC name is 2-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-N-ethyl-3-phenylimidazo[1,2-b]pyridazine-6-carboxamide.

Molecular Properties

Compound Name2-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-N-ethyl-3-phenylimidazo[1,2-b]pyridazine-6-carboxamide
PubChem CID177349943
Molecular FormulaC32H31N9O
Molecular Weight557.66 g/mol
Exact Mass557.27
IUPAC Name2-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-N-ethyl-3-phenylimidazo[1,2-b]pyridazine-6-carboxamide
SMILESCCNC(=O)c1ccc2nc(-c3ccc(CN4CCC(Nc5ccnc(C#N)n5)CC4)cc3)c(-c3ccccc3)n2n1
InChIInChI=1S/C32H31N9O/c1-2-34-32(42)26-12-13-29-38-30(31(41(29)39-26)24-6-4-3-5-7-24)23-10-8-22(9-11-23)21-40-18-15-25(16-19-40)36-27-14-17-35-28(20-33)37-27/h3-14,17,25H,2,15-16,18-19,21H2,1H3,(H,34,42)(H,35,36,37)
InChIKeyBXJWHKVNSGPLGF-UHFFFAOYSA-N
XLogP4.55
TPSA124.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.66
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-N-ethyl-3-phenylimidazo[1,2-b]pyridazine-6-carboxamide with MolForge

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Related Compounds

4-[[1-[[4-(13-oxo-4-phenyl-2,3,6,12-tetrazatricyclo[7.4.0.03,7]trideca-1,4,6,8-tetraen-5-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
CID 177349540
4-[[1-[[4-(3-phenylpyrido[2,3-b]pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
CID 177349704
ethane;4-[[1-[[4-(3-phenylpyrido[3,4-b]pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
CID 177349477
7-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-6-phenyl-1,8-naphthyridine-3-carboxylic acid
CID 177349353
6-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-2-ethyl-5-phenylpyridine-3-carboxamide
CID 177349527
2-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-3-phenylimidazo[1,2-a]pyrimidine-6-carboxamide
CID 177349502
6-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-7-phenyl-1,5-naphthyridine-2-carboxamide
CID 177349514
4-[[1-[[4-(7-phenyl-6H-imidazo[4,5-h]quinoxalin-8-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
CID 177349509
4-[[1-[[4-(2,5-diphenyl-1,3-thiazol-4-yl)phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
CID 177136950
4-[[1-[[4-[2-(2-amino-3-pyridinyl)-6-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
CID 177316258
7-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-6-phenylpyrido[2,3-d]pyrimidine-2-carboxamide
CID 177349753
methyl 8-amino-2-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-3-phenyl-1,6-naphthyridine-7-carboxylate
CID 177349610

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-N-ethyl-3-phenylimidazo[1,2-b]pyridazine-6-carboxamide?
The IUPAC name of 2-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-N-ethyl-3-phenylimidazo[1,2-b]pyridazine-6-carboxamide (CID 177349943) is 2-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-N-ethyl-3-phenylimidazo[1,2-b]pyridazine-6-carboxamide.
What is the SMILES notation for 2-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-N-ethyl-3-phenylimidazo[1,2-b]pyridazine-6-carboxamide?
The canonical SMILES for 2-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-N-ethyl-3-phenylimidazo[1,2-b]pyridazine-6-carboxamide is CCNC(=O)c1ccc2nc(-c3ccc(CN4CCC(Nc5ccnc(C#N)n5)CC4)cc3)c(-c3ccccc3)n2n1.
What is the InChIKey of 2-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-N-ethyl-3-phenylimidazo[1,2-b]pyridazine-6-carboxamide?
The InChIKey is BXJWHKVNSGPLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N9O/c1-2-34-32(42)26-12-13-29-38-30(31(41(29)39-26)24-6-4-3-5-7-24)23-10-8-22(9-11-23)21-40-18-15-25(16-19-40)36-27-14-17-35-28(20-33)37-27/h3-14,17,25H,2,15-16,18-19,21H2,1H3,(H,34,42)(H,35,36,37).
What are the key properties of 2-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-N-ethyl-3-phenylimidazo[1,2-b]pyridazine-6-carboxamide?
2-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-N-ethyl-3-phenylimidazo[1,2-b]pyridazine-6-carboxamide has a molecular weight of 557.66 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-N-ethyl-3-phenylimidazo[1,2-b]pyridazine-6-carboxamide is sourced from PubChem (CID 177349943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).