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

C21H19ClN4O2S — CID 160947165

IUPACN-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine
SMILESCS(=O)(=O)Cc1cncc(-c2cc(NCc3ccccc3)c3c(Cl)ccn3n2)c1
InChIInChI=1S/C21H19ClN4O2S/c1-29(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/h2-11,13,24H,12,14H2,1H3
InChIKeyDNUNXOWFOHQNKK-UHFFFAOYSA-N
MW426.93 g/mol
LogP4.21
Rot. Bonds6

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

N-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine (PubChem CID 160947165) has the molecular formula C21H19ClN4O2S and a molecular weight of 426.93 g/mol. Its IUPAC name is N-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine.

Molecular Properties

Compound NameN-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine
PubChem CID160947165
Molecular FormulaC21H19ClN4O2S
Molecular Weight426.93 g/mol
Exact Mass426.09
IUPAC NameN-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine
SMILESCS(=O)(=O)Cc1cncc(-c2cc(NCc3ccccc3)c3c(Cl)ccn3n2)c1
InChIInChI=1S/C21H19ClN4O2S/c1-29(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/h2-11,13,24H,12,14H2,1H3
InChIKeyDNUNXOWFOHQNKK-UHFFFAOYSA-N
XLogP4.21
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.93
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(5-Chloro-2-Fluorophenyl)pyridin-4-Yl]-2-[(Piperidin-4-Yl)methyl]-2h-Pyrazolo[4,3-B]pyridin-7-Amine
CID 54671256
N-[[5-(6-chloro-1-methylpyrrolo[3,2-c]pyridin-2-yl)-3-pyridinyl]methyl]ethanesulfonamide
CID 59578413
1-(5-Chloro-3-methyl-pyrazol-1-ylmethanesulfonyl)-3-(1,2,5,6-tetrahydro-pyridin-3-yl)-1H-indole
CID 44403096
1-[1-(3-Methylbutyl)piperidin-4-yl]-5-(4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridine
CID 127048822
N-[2-chloro-5-(1H-pyrazolo[4,5-b]pyridin-5-yl)-3-pyridinyl]benzenesulfonamide
CID 164615821
N-[2-chloro-5-(1H-pyrazolo[3,4-c]pyridin-5-yl)-3-pyridinyl]benzenesulfonamide
CID 164624305
N-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-1-(piperidin-4-ylmethyl)pyrazolo[4,3-b]pyridin-7-amine
CID 54671255
N-[2-chloro-5-(1H-pyrrolo[3,2-b]pyridin-5-yl)-3-pyridinyl]benzenesulfonamide
CID 164613097
4-chloro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-phenyl-1H-pyrrolo[3,2-c]pyridine
CID 137631723
N-(2-(3-(pyridin-4-yl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)ethyl)propane-1-sulfonamide
CID 72718492
7-{5-[(Methylsulfonyl)methyl]pyridin-2-yl}pyrazolo[1,5-a]pyridine
CID 121503728
(3S)-1,1-dioxo-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)thian-3-amine
CID 164633540

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine?
The IUPAC name of N-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine (CID 160947165) is N-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine.
What is the SMILES notation for N-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine?
The canonical SMILES for N-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine is CS(=O)(=O)Cc1cncc(-c2cc(NCc3ccccc3)c3c(Cl)ccn3n2)c1.
What is the InChIKey of N-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine?
The InChIKey is DNUNXOWFOHQNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2S/c1-29(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/h2-11,13,24H,12,14H2,1H3.
What are the key properties of N-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine?
N-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine has a molecular weight of 426.93 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine is sourced from PubChem (CID 160947165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).