N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine

C27H24N4O2S — CID 160947166

IUPACN-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine
SMILESCS(=O)(=O)Cc1cncc(-c2cc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C27H24N4O2S/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/h2-16,18,29H,17,19H2,1H3
InChIKeyUGHRCFJLGHZVFK-UHFFFAOYSA-N
MW468.58 g/mol
LogP5.22
Rot. Bonds7

About N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine

N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine (PubChem CID 160947166) has the molecular formula C27H24N4O2S and a molecular weight of 468.58 g/mol. Its IUPAC name is N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine.

Molecular Properties

Compound NameN-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine
PubChem CID160947166
Molecular FormulaC27H24N4O2S
Molecular Weight468.58 g/mol
Exact Mass468.16
IUPAC NameN-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine
SMILESCS(=O)(=O)Cc1cncc(-c2cc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C27H24N4O2S/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/h2-16,18,29H,17,19H2,1H3
InChIKeyUGHRCFJLGHZVFK-UHFFFAOYSA-N
XLogP5.22
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.58
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,4,6-trimethyl-N-[(2S)-1-[(1-pyridin-3-ylindazol-4-yl)amino]propan-2-yl]benzenesulfonamide
CID 57690906
6-(4-ethylsulfonylphenyl)-N-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 118711862
5-(3-Methylsulfonylphenyl)-3-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyridine
CID 122193259
5-(3-Cyclopropylsulfonylphenyl)-3-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyridine
CID 122193260
5-(3-Cyclopropylsulfonylphenyl)-3-(4-methylsulfinylphenyl)pyrazolo[1,5-a]pyridine
CID 122193431
1-[1-(3-Methylbutyl)piperidin-4-yl]-5-(4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridine
CID 127048822
N-[2-(2-fluoro-5-methylphenyl)-5-methyl-4-pyridinyl]-2-methylpyrazolo[4,3-b]pyridin-7-amine
CID 137646833
2-ethyl-N-[2-(2-fluoro-5-methylphenyl)-5-methyl-4-pyridinyl]pyrazolo[4,3-b]pyridin-7-amine
CID 137648388
N-[2-(2-fluoro-5-methylphenyl)-5-methyl-4-pyridinyl]-1-methylpyrazolo[4,3-b]pyridin-7-amine
CID 137652412
1-ethyl-N-[2-(2-fluoro-5-methylphenyl)-5-methyl-4-pyridinyl]pyrazolo[4,3-b]pyridin-7-amine
CID 137658007
N-(2-fluorophenyl)-2-[3-(6-methyl-2-pyridinyl)-4-(2-phenyl-4-pyridinyl)pyrazol-1-yl]ethanethioamide
CID 156015304
N-(3-fluorophenyl)-2-[3-(6-methyl-2-pyridinyl)-4-(2-phenyl-4-pyridinyl)pyrazol-1-yl]ethanethioamide
CID 156017478

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine?
The IUPAC name of N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine (CID 160947166) is N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine.
What is the SMILES notation for N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine?
The canonical SMILES for N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine is CS(=O)(=O)Cc1cncc(-c2cc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.
What is the InChIKey of N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine?
The InChIKey is UGHRCFJLGHZVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2S/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/h2-16,18,29H,17,19H2,1H3.
What are the key properties of N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine?
N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine has a molecular weight of 468.58 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine is sourced from PubChem (CID 160947166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).