2-(5-amino-3-pyridinyl)-N-benzyl-5-chloropyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine;methanesulfonyl chloride

C68H62Cl3N13O6S3 — CID 161441672

IUPAC2-(5-amino-3-pyridinyl)-N-benzyl-5-chloropyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine;methanesulfonyl chloride
SMILESCS(=O)(=O)Cc1cncc(-c2cc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.CS(=O)(=O)Cc1cncc(-c2cc(NCc3ccccc3)c3c(Cl)ccn3n2)c1.CS(=O)(=O)Cl.Nc1cncc(-c2cc(NCc3ccccc3)c3c(Cl)ccn3n2)c1
InChIInChI=1S/C27H24N4O2S.C21H19ClN4O2S.C19H16ClN5.CH3ClO2S/c1-34(32,33)19-21-14-23(18-28-16-21)25-15-26(29-17-20-8-4-2-5-9-20)27-24(12-13-31(27)30-25)22-10-6-3-7-11-22;1-29(27,28)14-16-9-17(13-23-11-16)19-10-20(21-18(22)7-8-26(21)25-19)24-12-15-5-3-2-4-6-15;20-16-6-7-25-19(16)18(23-10-13-4-2-1-3-5-13)9-17(24-25)14-8-15(21)12-22-11-14;1-5(2,3)4/h2-16,18,29H,17,19H2,1H3;2-11,13,24H,12,14H2,1H3;1-9,11-12,23H,10,21H2;1H3
InChIKeyVZIVOTVZTUARMI-UHFFFAOYSA-N
MW1359.89 g/mol
LogP13.86
Rot. Bonds17

About 2-(5-amino-3-pyridinyl)-N-benzyl-5-chloropyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine;methanesulfonyl chloride

2-(5-amino-3-pyridinyl)-N-benzyl-5-chloropyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine;methanesulfonyl chloride (PubChem CID 161441672) has the molecular formula C68H62Cl3N13O6S3 and a molecular weight of 1359.89 g/mol. Its IUPAC name is 2-(5-amino-3-pyridinyl)-N-benzyl-5-chloropyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine;methanesulfonyl chloride.

Molecular Properties

Compound Name2-(5-amino-3-pyridinyl)-N-benzyl-5-chloropyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine;methanesulfonyl chloride
PubChem CID161441672
Molecular FormulaC68H62Cl3N13O6S3
Molecular Weight1359.89 g/mol
Exact Mass1357.32
IUPAC Name2-(5-amino-3-pyridinyl)-N-benzyl-5-chloropyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine;methanesulfonyl chloride
SMILESCS(=O)(=O)Cc1cncc(-c2cc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.CS(=O)(=O)Cc1cncc(-c2cc(NCc3ccccc3)c3c(Cl)ccn3n2)c1.CS(=O)(=O)Cl.Nc1cncc(-c2cc(NCc3ccccc3)c3c(Cl)ccn3n2)c1
InChIInChI=1S/C27H24N4O2S.C21H19ClN4O2S.C19H16ClN5.CH3ClO2S/c1-34(32,33)19-21-14-23(18-28-16-21)25-15-26(29-17-20-8-4-2-5-9-20)27-24(12-13-31(27)30-25)22-10-6-3-7-11-22;1-29(27,28)14-16-9-17(13-23-11-16)19-10-20(21-18(22)7-8-26(21)25-19)24-12-15-5-3-2-4-6-15;20-16-6-7-25-19(16)18(23-10-13-4-2-1-3-5-13)9-17(24-25)14-8-15(21)12-22-11-14;1-5(2,3)4/h2-16,18,29H,17,19H2,1H3;2-11,13,24H,12,14H2,1H3;1-9,11-12,23H,10,21H2;1H3
InChIKeyVZIVOTVZTUARMI-UHFFFAOYSA-N
XLogP13.86
TPSA255.10 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001359.89
LogP ≤ 513.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Analyze 2-(5-amino-3-pyridinyl)-N-benzyl-5-chloropyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine;methanesulfonyl chloride with MolForge

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Related Compounds

3-chloro-5-(cyclopentylmethyl)-2-[1-(2-propyl-4-pyridinyl)pyrazol-4-yl]pyridine;3-chloro-5-(2-cyclopropylethyl)-2-[1-(2-propyl-4-pyridinyl)pyrazol-4-yl]pyridine;3-chloro-5-(3-methylbutyl)-2-[1-(2-propyl-4-pyridinyl)pyrazol-4-yl]pyridine;5-chloro-N-propan-2-yl-6-[1-(2-propyl-4-pyridinyl)pyrazol-4-yl]pyridin-3-amine;N-[5-chloro-6-[1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-3-pyridinyl]cyclopropanesulfonamide;4-[4-[5-(cyclopentylmethyl)-2-pyridinyl]pyrazol-1-yl]-2-propylpyridine;N-propan-2-yl-6-[1-(2-propyl-4-pyridinyl)pyrazol-4-yl]pyridin-3-amine;1,1,1-trifluoro-N-[6-[1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-3-pyridinyl]methanesulfonamide
CID 159128785
N-[5-chloro-6-[1-[2-[4-[4-[3-chloro-5-(methanesulfonamido)-2-pyridinyl]pyrazol-1-yl]-6-propyl-2-pyridinyl]-6-propyl-4-pyridinyl]pyrazol-4-yl]-3-pyridinyl]-1-cyclopropylmethanesulfonamide
CID 138627189
4-[[4-[4-[[3-[4-(4-benzyl-1H-pyrazol-5-yl)-1-[(3-methylsulfonylphenyl)methyl]piperidin-2-yl]phenyl]methyl]-1H-pyrazol-5-yl]-2-[3-[[5-[1-[(3-chloro-4-pyridinyl)methyl]piperidin-4-yl]-1H-pyrazol-4-yl]methyl]phenyl]piperidin-1-yl]methyl]-2-chloropyridine
CID 144962038
4-[4-[4-[1-[(2R)-butan-2-yl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]thiane 1,1-dioxide;4-(1-pentan-3-ylpyrazol-4-yl)-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine;4-(1-pentan-3-ylpyrazol-4-yl)-6-[1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrazine;6-(1-piperidin-4-ylpyrazol-4-yl)-4-(1-propan-2-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine
CID 157861943
3-(4-chlorophenyl)-1-(1-methylsulfonylpiperidin-4-yl)pyrazolo[4,3-c]pyridine;3-(4-chlorophenyl)-1-[(3S)-oxolan-3-yl]pyrazolo[4,3-c]pyridine;3-(4-chlorophenyl)-1-piperidin-3-ylpyrazolo[4,3-c]pyridine
CID 157930039
3-chloro-5-(cyclopentylmethyl)-2-[1-(2-propyl-4-pyridinyl)pyrazol-4-yl]pyridine;4-[4-[2-chloro-4-(2-cyclopropylethyl)phenyl]pyrazol-1-yl]-2-propylpyridine;3-chloro-5-(3-methylbutyl)-2-[1-(2-propyl-4-pyridinyl)pyrazol-4-yl]pyridine;5-chloro-N-propan-2-yl-6-[1-(2-propyl-4-pyridinyl)pyrazol-4-yl]pyridin-3-amine;4-[4-[5-(cyclopentylmethyl)-2-pyridinyl]pyrazol-1-yl]-2-propylpyridine;4-[4-[5-(2-cyclopropylethyl)-2-pyridinyl]pyrazol-1-yl]-2-propylpyridine;1-cyclopropyl-N-[6-[1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-3-pyridinyl]methanesulfonamide;N-propan-2-yl-6-[1-(2-propyl-4-pyridinyl)pyrazol-4-yl]pyridin-3-amine;N-[6-[1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-3-pyridinyl]cyclopropanesulfonamide;N-[6-[1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-3-pyridinyl]methanesulfonamide
CID 158375205
acetyl chloride;5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-sulfonamide;bis(N-[[5-[4-(benzylamino)-5-phenylpyrrolo[1,2-b]pyridazin-2-yl]-3-pyridinyl]sulfonyl]acetamide)
CID 159061801
5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]-N-tert-butylpyridine-3-sulfonamide;N-benzyl-2,5-dichloropyrrolo[1,2-b]pyridazin-4-amine;N-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxazolidin-2-yl)pyridine-3-sulfonamide
CID 159260485
4-[4-[2-chloro-4-(2-cyclopropylethyl)phenyl]pyrazol-1-yl]-2-propylpyridine;4-[4-[2-chloro-4-(3-methylbutyl)phenyl]pyrazol-1-yl]-2-propylpyridine;3-chloro-N-propan-2-yl-4-[1-(2-propyl-4-pyridinyl)pyrazol-4-yl]aniline;4-[4-[5-(2-cyclopropylethyl)-2-pyridinyl]pyrazol-1-yl]-2-propylpyridine;1-cyclopropyl-N-[6-[1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-3-pyridinyl]methanesulfonamide;4-[4-[5-(3-methylbutyl)-2-pyridinyl]pyrazol-1-yl]-2-propylpyridine;N-[6-[1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-3-pyridinyl]cyclopropanesulfonamide;N-[6-[1-(2-propyl-4-pyridinyl)pyrazol-4-yl]-3-pyridinyl]methanesulfonamide
CID 160146260
Bis(5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine);4-[3-methyl-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonamide;4-(3-methyl-5-phenylpyrazol-1-yl)benzenesulfonamide;4-[5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonamide
CID 160272300
4-[(3aR,7aR)-2-methyl-3-methylidene-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]pyridin-3-amine;4-[3-[1-(dimethylamino)ethenyl]piperidin-1-yl]pyridin-3-amine;4-(3-methylpyrazol-1-yl)pyridin-3-amine;4-(2-methylpyrrol-1-yl)pyridin-3-amine;4-[4-(methylsulfonylmethyl)piperidin-1-yl]pyridin-3-amine
CID 160752003
N-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine;phenylboronic acid
CID 160947164

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-3-pyridinyl)-N-benzyl-5-chloropyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine;methanesulfonyl chloride?
The IUPAC name of 2-(5-amino-3-pyridinyl)-N-benzyl-5-chloropyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine;methanesulfonyl chloride (CID 161441672) is 2-(5-amino-3-pyridinyl)-N-benzyl-5-chloropyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine;methanesulfonyl chloride.
What is the SMILES notation for 2-(5-amino-3-pyridinyl)-N-benzyl-5-chloropyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine;methanesulfonyl chloride?
The canonical SMILES for 2-(5-amino-3-pyridinyl)-N-benzyl-5-chloropyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine;methanesulfonyl chloride is CS(=O)(=O)Cc1cncc(-c2cc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.CS(=O)(=O)Cc1cncc(-c2cc(NCc3ccccc3)c3c(Cl)ccn3n2)c1.CS(=O)(=O)Cl.Nc1cncc(-c2cc(NCc3ccccc3)c3c(Cl)ccn3n2)c1.
What is the InChIKey of 2-(5-amino-3-pyridinyl)-N-benzyl-5-chloropyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine;methanesulfonyl chloride?
The InChIKey is VZIVOTVZTUARMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2S.C21H19ClN4O2S.C19H16ClN5.CH3ClO2S/c1-34(32,33)19-21-14-23(18-28-16-21)25-15-26(29-17-20-8-4-2-5-9-20)27-24(12-13-31(27)30-25)22-10-6-3-7-11-22;1-29(27,28)14-16-9-17(13-23-11-16)19-10-20(21-18(22)7-8-26(21)25-19)24-12-15-5-3-2-4-6-15;20-16-6-7-25-19(16)18(23-10-13-4-2-1-3-5-13)9-17(24-25)14-8-15(21)12-22-11-14;1-5(2,3)4/h2-16,18,29H,17,19H2,1H3;2-11,13,24H,12,14H2,1H3;1-9,11-12,23H,10,21H2;1H3.
What are the key properties of 2-(5-amino-3-pyridinyl)-N-benzyl-5-chloropyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine;methanesulfonyl chloride?
2-(5-amino-3-pyridinyl)-N-benzyl-5-chloropyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine;methanesulfonyl chloride has a molecular weight of 1359.89 g/mol, XLogP of 13.86, 17 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-3-pyridinyl)-N-benzyl-5-chloropyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine;methanesulfonyl chloride is sourced from PubChem (CID 161441672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).