N-benzyl-4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;5-bromo-1-(4-methylphenyl)sulfonyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine

C37H29Br2N9O2S2 — CID 161017756

IUPACN-benzyl-4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;5-bromo-1-(4-methylphenyl)sulfonyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine
SMILESBrc1cnc2[nH]cc(-c3ccnc(NCc4ccccc4)n3)c2c1.CSc1nccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(Br)cc23)n1
InChIInChI=1S/C19H15BrN4O2S2.C18H14BrN5/c1-12-3-5-14(6-4-12)28(25,26)24-11-16(15-9-13(20)10-22-18(15)24)17-7-8-21-19(23-17)27-2;19-13-8-14-15(11-22-17(14)21-10-13)16-6-7-20-18(24-16)23-9-12-4-2-1-3-5-12/h3-11H,1-2H3;1-8,10-11H,9H2,(H,21,22)(H,20,23,24)
InChIKeyTXYIOLHSTZNGOE-UHFFFAOYSA-N
MW855.64 g/mol
LogP8.92
Rot. Bonds8

About N-benzyl-4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;5-bromo-1-(4-methylphenyl)sulfonyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine

N-benzyl-4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;5-bromo-1-(4-methylphenyl)sulfonyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine (PubChem CID 161017756) has the molecular formula C37H29Br2N9O2S2 and a molecular weight of 855.64 g/mol. Its IUPAC name is N-benzyl-4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;5-bromo-1-(4-methylphenyl)sulfonyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound NameN-benzyl-4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;5-bromo-1-(4-methylphenyl)sulfonyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine
PubChem CID161017756
Molecular FormulaC37H29Br2N9O2S2
Molecular Weight855.64 g/mol
Exact Mass853.03
IUPAC NameN-benzyl-4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;5-bromo-1-(4-methylphenyl)sulfonyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine
SMILESBrc1cnc2[nH]cc(-c3ccnc(NCc4ccccc4)n3)c2c1.CSc1nccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(Br)cc23)n1
InChIInChI=1S/C19H15BrN4O2S2.C18H14BrN5/c1-12-3-5-14(6-4-12)28(25,26)24-11-16(15-9-13(20)10-22-18(15)24)17-7-8-21-19(23-17)27-2;19-13-8-14-15(11-22-17(14)21-10-13)16-6-7-20-18(24-16)23-9-12-4-2-1-3-5-12/h3-11H,1-2H3;1-8,10-11H,9H2,(H,21,22)(H,20,23,24)
InChIKeyTXYIOLHSTZNGOE-UHFFFAOYSA-N
XLogP8.92
TPSA144.23 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.64
LogP ≤ 58.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-benzyl-4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;5-bromo-1-(4-methylphenyl)sulfonyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine with MolForge

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Related Compounds

4-[1-(4-Bromophenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 137646378
1-(benzenesulfonyl)-3-[(2-methylsulfonylpyrimidin-5-yl)methyl]pyrrolo[2,3-b]pyridine;[2-fluoro-5-(trifluoromethyl)phenyl]methanamine;N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrimidin-2-amine
CID 157389352
1-(benzenesulfonyl)-3-[(2-methylsulfonylpyrimidin-5-yl)methyl]pyrrolo[2,3-b]pyridine;3-[[2-[2-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine;[2-fluoro-5-(trifluoromethyl)phenyl]methanamine
CID 158734078
5-bromo-N-[[6-[3-(fluoromethyl)piperazin-1-yl]-2-pyridinyl]methyl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
CID 168933730
1-(4-Methylphenyl)sulfonyl-3-(2-methylsulfanylpyrimidin-4-yl)-5-pyridin-3-ylpyrrolo[2,3-b]pyridine
CID 57597766
5-Bromo-1-(4-methylphenyl)sulfonyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine
CID 57597931
1-(4-Methylphenyl)sulfonyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine
CID 57598003
1-(4-Methylphenyl)sulfonyl-3-(2-methylsulfonylpyrimidin-4-yl)-5-pyridin-3-ylpyrrolo[2,3-b]pyridine
CID 57598049
5-bromo-3-(1H-indol-7-yl)-1-(toluene-4-sulfonyl)-1H-pyrrolo[2,3-b]pyridine
CID 57731579
4-[1-(Benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-piperidin-4-yl-1,3-thiazole
CID 59128679
5-bromo-3-(1H-indol-5-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridine
CID 66779176
4-(2-(Methylthio)pyrimidin-4-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridine
CID 67329671

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;5-bromo-1-(4-methylphenyl)sulfonyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine?
The IUPAC name of N-benzyl-4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;5-bromo-1-(4-methylphenyl)sulfonyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine (CID 161017756) is N-benzyl-4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;5-bromo-1-(4-methylphenyl)sulfonyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for N-benzyl-4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;5-bromo-1-(4-methylphenyl)sulfonyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for N-benzyl-4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;5-bromo-1-(4-methylphenyl)sulfonyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine is Brc1cnc2[nH]cc(-c3ccnc(NCc4ccccc4)n3)c2c1.CSc1nccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(Br)cc23)n1.
What is the InChIKey of N-benzyl-4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;5-bromo-1-(4-methylphenyl)sulfonyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine?
The InChIKey is TXYIOLHSTZNGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4O2S2.C18H14BrN5/c1-12-3-5-14(6-4-12)28(25,26)24-11-16(15-9-13(20)10-22-18(15)24)17-7-8-21-19(23-17)27-2;19-13-8-14-15(11-22-17(14)21-10-13)16-6-7-20-18(24-16)23-9-12-4-2-1-3-5-12/h3-11H,1-2H3;1-8,10-11H,9H2,(H,21,22)(H,20,23,24).
What are the key properties of N-benzyl-4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;5-bromo-1-(4-methylphenyl)sulfonyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine?
N-benzyl-4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;5-bromo-1-(4-methylphenyl)sulfonyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 855.64 g/mol, XLogP of 8.92, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;5-bromo-1-(4-methylphenyl)sulfonyl-3-(2-methylsulfanylpyrimidin-4-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 161017756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).