3-[4-[3-[[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methylamino]azetidin-1-yl]phenyl]piperidine-2,6-dione

C32H38BrN7O3 — CID 170979774

IUPAC3-[4-[3-[[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methylamino]azetidin-1-yl]phenyl]piperidine-2,6-dione
SMILESCN1C[C@@H](Nc2cnn(C)c(=O)c2Br)C[C@@H](c2ccc(CNC3CN(c4ccc(C5CCC(=O)NC5=O)cc4)C3)cc2)C1
InChIInChI=1S/C32H38BrN7O3/c1-38-16-23(13-24(17-38)36-28-15-35-39(2)32(43)30(28)33)21-5-3-20(4-6-21)14-34-25-18-40(19-25)26-9-7-22(8-10-26)27-11-12-29(41)37-31(27)42/h3-10,15,23-25,27,34,36H,11-14,16-19H2,1-2H3,(H,37,41,42)/t23-,24+,27?/m1/s1
InChIKeyMSPAPSKLYRBTLI-AVPLEESXSA-N
MW648.61 g/mol
LogP2.94
Rot. Bonds8

About 3-[4-[3-[[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methylamino]azetidin-1-yl]phenyl]piperidine-2,6-dione

3-[4-[3-[[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methylamino]azetidin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 170979774) has the molecular formula C32H38BrN7O3 and a molecular weight of 648.61 g/mol. Its IUPAC name is 3-[4-[3-[[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methylamino]azetidin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[3-[[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methylamino]azetidin-1-yl]phenyl]piperidine-2,6-dione
PubChem CID170979774
Molecular FormulaC32H38BrN7O3
Molecular Weight648.61 g/mol
Exact Mass647.22
IUPAC Name3-[4-[3-[[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methylamino]azetidin-1-yl]phenyl]piperidine-2,6-dione
SMILESCN1C[C@@H](Nc2cnn(C)c(=O)c2Br)C[C@@H](c2ccc(CNC3CN(c4ccc(C5CCC(=O)NC5=O)cc4)C3)cc2)C1
InChIInChI=1S/C32H38BrN7O3/c1-38-16-23(13-24(17-38)36-28-15-35-39(2)32(43)30(28)33)21-5-3-20(4-6-21)14-34-25-18-40(19-25)26-9-7-22(8-10-26)27-11-12-29(41)37-31(27)42/h3-10,15,23-25,27,34,36H,11-14,16-19H2,1-2H3,(H,37,41,42)/t23-,24+,27?/m1/s1
InChIKeyMSPAPSKLYRBTLI-AVPLEESXSA-N
XLogP2.94
TPSA111.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.61
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[4-[3-[[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methylamino]azetidin-1-yl]phenyl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[4-[4-[[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
CID 170978346
3-[4-[2-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]phenyl]piperidine-2,6-dione
CID 170980163
3-[4-[2-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]piperidine-2,6-dione
CID 170978465
3-[3-[4-[[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
CID 170979623
3-[4-[[4-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperazin-1-yl]methyl]phenyl]piperidine-2,6-dione
CID 170979935
3-[4-[1-[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]piperidin-4-yl]phenyl]piperidine-2,6-dione
CID 170979054
3-[3-[9-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]phenyl]piperidine-2,6-dione
CID 170978180
3-[5-[4-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperazin-1-yl]-2-methylphenyl]piperidine-2,6-dione
CID 170980179
3-[4-[2-[1-[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]benzoyl]azetidin-3-yl]ethynyl]phenyl]piperidine-2,6-dione
CID 170978255
3-[4-[9-[[4-[5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-fluorophenyl]piperidine-2,6-dione
CID 170978363
3-[4-[9-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-fluorophenyl]piperidine-2,6-dione
CID 170978959
3-[5-[1-[[4-[(3R,5R)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methyl]piperidin-4-yl]oxy-2-fluorophenyl]piperidine-2,6-dione
CID 170979071

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methylamino]azetidin-1-yl]phenyl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[3-[[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methylamino]azetidin-1-yl]phenyl]piperidine-2,6-dione (CID 170979774) is 3-[4-[3-[[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methylamino]azetidin-1-yl]phenyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[3-[[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methylamino]azetidin-1-yl]phenyl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[3-[[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methylamino]azetidin-1-yl]phenyl]piperidine-2,6-dione is CN1C[C@@H](Nc2cnn(C)c(=O)c2Br)C[C@@H](c2ccc(CNC3CN(c4ccc(C5CCC(=O)NC5=O)cc4)C3)cc2)C1.
What is the InChIKey of 3-[4-[3-[[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methylamino]azetidin-1-yl]phenyl]piperidine-2,6-dione?
The InChIKey is MSPAPSKLYRBTLI-AVPLEESXSA-N. The full InChI is InChI=1S/C32H38BrN7O3/c1-38-16-23(13-24(17-38)36-28-15-35-39(2)32(43)30(28)33)21-5-3-20(4-6-21)14-34-25-18-40(19-25)26-9-7-22(8-10-26)27-11-12-29(41)37-31(27)42/h3-10,15,23-25,27,34,36H,11-14,16-19H2,1-2H3,(H,37,41,42)/t23-,24+,27?/m1/s1.
What are the key properties of 3-[4-[3-[[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methylamino]azetidin-1-yl]phenyl]piperidine-2,6-dione?
3-[4-[3-[[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methylamino]azetidin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 648.61 g/mol, XLogP of 2.94, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[[4-[(3S,5S)-5-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]-1-methylpiperidin-3-yl]phenyl]methylamino]azetidin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 170979774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).