tert-butyl (2S)-2-[[[6-bromo-3-[N'-(2-chlorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]methyl]pyrrolidine-1-carboxylate

C24H28BrClN6O2 — CID 163375117

IUPACtert-butyl (2S)-2-[[[6-bromo-3-[N'-(2-chlorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CNc1c(/C(N)=N/c2ccccc2Cl)cnn2cc(Br)cc12
InChIInChI=1S/C24H28BrClN6O2/c1-24(2,3)34-23(33)31-10-6-7-16(31)12-28-21-17(13-29-32-14-15(25)11-20(21)32)22(27)30-19-9-5-4-8-18(19)26/h4-5,8-9,11,13-14,16,28H,6-7,10,12H2,1-3H3,(H2,27,30)/t16-/m0/s1
InChIKeyXUNCULHSFJRBAT-INIZCTEOSA-N
MW547.89 g/mol
LogP5.60
Rot. Bonds5

About tert-butyl (2S)-2-[[[6-bromo-3-[N'-(2-chlorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[[6-bromo-3-[N'-(2-chlorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 163375117) has the molecular formula C24H28BrClN6O2 and a molecular weight of 547.89 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[[6-bromo-3-[N'-(2-chlorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[[6-bromo-3-[N'-(2-chlorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]methyl]pyrrolidine-1-carboxylate
PubChem CID163375117
Molecular FormulaC24H28BrClN6O2
Molecular Weight547.89 g/mol
Exact Mass546.11
IUPAC Nametert-butyl (2S)-2-[[[6-bromo-3-[N'-(2-chlorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CNc1c(/C(N)=N/c2ccccc2Cl)cnn2cc(Br)cc12
InChIInChI=1S/C24H28BrClN6O2/c1-24(2,3)34-23(33)31-10-6-7-16(31)12-28-21-17(13-29-32-14-15(25)11-20(21)32)22(27)30-19-9-5-4-8-18(19)26/h4-5,8-9,11,13-14,16,28H,6-7,10,12H2,1-3H3,(H2,27,30)/t16-/m0/s1
InChIKeyXUNCULHSFJRBAT-INIZCTEOSA-N
XLogP5.60
TPSA97.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.89
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-[[(2S)-1-(cyclopropanecarbonyl)pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 163375958
tert-butyl 2-[[(5-bromo-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 67090767
6-bromo-5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyridine-2-carboxylic acid
CID 138487970
tert-butyl 2-[(3,4-dichloroanilino)methyl]piperidine-1-carboxylate
CID 106632864
tert-butyl 2-[[(2,6-dichlorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 107248919
tert-butyl (2S)-2-[(pyridin-3-ylamino)methyl]pyrrolidine-1-carboxylate
CID 10564494
tert-butyl (2R)-2-[[(6-methylpyridazin-3-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97176543
4-[[(2R)-1-(cyclopropanecarbonyl)pyrrolidin-2-yl]methylamino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 163375739
tert-butyl (2S)-2-[[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 86697430
tert-butyl 2-[[(2-methyl-3-phenylprop-2-enyl)amino]methyl]pyrrolidine-1-carboxylate
CID 68682190
tert-butyl 2-[[[3-bromo-5-(2-chloro-4-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxylate
CID 143440859
tert-butyl 2-[(4-chloroanilino)methyl]pyrrolidine-1-carboxylate
CID 106636403

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[[6-bromo-3-[N'-(2-chlorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[[6-bromo-3-[N'-(2-chlorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]methyl]pyrrolidine-1-carboxylate (CID 163375117) is tert-butyl (2S)-2-[[[6-bromo-3-[N'-(2-chlorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[[6-bromo-3-[N'-(2-chlorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[[6-bromo-3-[N'-(2-chlorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1CNc1c(/C(N)=N/c2ccccc2Cl)cnn2cc(Br)cc12.
What is the InChIKey of tert-butyl (2S)-2-[[[6-bromo-3-[N'-(2-chlorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is XUNCULHSFJRBAT-INIZCTEOSA-N. The full InChI is InChI=1S/C24H28BrClN6O2/c1-24(2,3)34-23(33)31-10-6-7-16(31)12-28-21-17(13-29-32-14-15(25)11-20(21)32)22(27)30-19-9-5-4-8-18(19)26/h4-5,8-9,11,13-14,16,28H,6-7,10,12H2,1-3H3,(H2,27,30)/t16-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[[6-bromo-3-[N'-(2-chlorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[[6-bromo-3-[N'-(2-chlorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 547.89 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[[6-bromo-3-[N'-(2-chlorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 163375117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).