N-[3-[[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide

C22H20N6O2S — CID 71277531

IUPACN-[3-[[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
SMILESCN(c1ncccc1CNc1c(C#N)cnc2[nH]c(-c3ccccc3)cc12)S(C)(=O)=O
InChIInChI=1S/C22H20N6O2S/c1-28(31(2,29)30)22-16(9-6-10-24-22)13-25-20-17(12-23)14-26-21-18(20)11-19(27-21)15-7-4-3-5-8-15/h3-11,14H,13H2,1-2H3,(H2,25,26,27)
InChIKeyIFWXGGDEGREJOB-UHFFFAOYSA-N
MW432.51 g/mol
LogP3.50
Rot. Bonds6

About N-[3-[[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide

N-[3-[[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide (PubChem CID 71277531) has the molecular formula C22H20N6O2S and a molecular weight of 432.51 g/mol. Its IUPAC name is N-[3-[[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
PubChem CID71277531
Molecular FormulaC22H20N6O2S
Molecular Weight432.51 g/mol
Exact Mass432.14
IUPAC NameN-[3-[[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
SMILESCN(c1ncccc1CNc1c(C#N)cnc2[nH]c(-c3ccccc3)cc12)S(C)(=O)=O
InChIInChI=1S/C22H20N6O2S/c1-28(31(2,29)30)22-16(9-6-10-24-22)13-25-20-17(12-23)14-26-21-18(20)11-19(27-21)15-7-4-3-5-8-15/h3-11,14H,13H2,1-2H3,(H2,25,26,27)
InChIKeyIFWXGGDEGREJOB-UHFFFAOYSA-N
XLogP3.50
TPSA114.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide with MolForge

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Related Compounds

3-(4-(Piperidin-1-ylmethyl)phenyl)-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile
CID 44545757
4-cyano-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]pyridine-2-sulfonamide
CID 78324135
3-[4-[2-(4-piperidin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 155570099
4-(1H-Pyrrolo[2,3-B]pyridin-3-YL)pyrimidin-2-amine
CID 11637090
Puquitinib mesylate dihydrate
CID 135391000
N,N-Dimethyl-4-[(6r)-6-Methyl-5-(1h-Pyrrolo[2,3-B]pyridin-4-Yl)-4,5,6,7-Tetrahydropyrazolo[1,5-A]pyrazin-3-Yl]benzenesulfonamide
CID 86306050
N-[5-[3-[2-(Cyclopropylmethylamino)pyrimidin-4-yl]-7-[(dimethylamino)methyl]-6-methylimidazo[1,2-a]pyridin-2-yl]-2-fluorophenyl]methanesulfonamide
CID 137348299
Pyrrolopyrimidine, 13a
CID 11996316
4-(1,2-dihydrospiro(indole-3,4'-piperidine))-7H-pyrrolo(2,3-d)pyrimidine-5-carbonitrile
CID 11996623
4-(2,4-Dimethylphenyl)-2-(Methylsulfanyl)-7h-Pyrrolo[2,3-D]pyrimidine-5-Carbonitrile
CID 16738716
1'-Methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[indoline-3,4'-piperidine]
CID 24971382
3-[4-(4-Methylpiperazin-1-Yl)phenyl]-9h-Pyrrolo[2,3-B:5,4-C']dipyridine-6-Carbonitrile
CID 44545901

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[3-[[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide (CID 71277531) is N-[3-[[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[3-[[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[3-[[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide is CN(c1ncccc1CNc1c(C#N)cnc2[nH]c(-c3ccccc3)cc12)S(C)(=O)=O.
What is the InChIKey of N-[3-[[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The InChIKey is IFWXGGDEGREJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2S/c1-28(31(2,29)30)22-16(9-6-10-24-22)13-25-20-17(12-23)14-26-21-18(20)11-19(27-21)15-7-4-3-5-8-15/h3-11,14H,13H2,1-2H3,(H2,25,26,27).
What are the key properties of N-[3-[[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
N-[3-[[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide has a molecular weight of 432.51 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 71277531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).