N-methyl-3-[(5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide

C18H16N6O2S — CID 70649102

IUPACN-methyl-3-[(5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(-c4ccncc4)c23)c1
InChIInChI=1S/C18H16N6O2S/c1-19-27(25,26)14-4-2-3-13(9-14)24-18-16-15(12-5-7-20-8-6-12)10-21-17(16)22-11-23-18/h2-11,19H,1H3,(H2,21,22,23,24)
InChIKeyFLWDQXQPTMVOLP-UHFFFAOYSA-N
MW380.43 g/mol
LogP2.67
Rot. Bonds5

About N-methyl-3-[(5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide

N-methyl-3-[(5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide (PubChem CID 70649102) has the molecular formula C18H16N6O2S and a molecular weight of 380.43 g/mol. Its IUPAC name is N-methyl-3-[(5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-[(5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide
PubChem CID70649102
Molecular FormulaC18H16N6O2S
Molecular Weight380.43 g/mol
Exact Mass380.11
IUPAC NameN-methyl-3-[(5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(-c4ccncc4)c23)c1
InChIInChI=1S/C18H16N6O2S/c1-19-27(25,26)14-4-2-3-13(9-14)24-18-16-15(12-5-7-20-8-6-12)10-21-17(16)22-11-23-18/h2-11,19H,1H3,(H2,21,22,23,24)
InChIKeyFLWDQXQPTMVOLP-UHFFFAOYSA-N
XLogP2.67
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-methyl-3-[(5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide with MolForge

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Related Compounds

3-[(5-Bromo-7h-Pyrrolo[2,3-D]pyrimidin-4-Yl)amino]-N-Methyl-4-(Morpholin-4-Yl)benzenesulfonamide
CID 70648683
3-[(5-Chloro-7h-Pyrrolo[2,3-D]pyrimidin-4-Yl)amino]-N-Methyl-4-(Morpholin-4-Yl)benzenesulfonamide
CID 70649546
4-cyano-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]pyridine-2-sulfonamide
CID 78324135
5-(2-azanylpyridin-4-yl)-~{N}-[[2,6-bis(fluoranyl)phenyl]methyl]-2-methyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
CID 135283800
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
Pyrrolopyrimidine 20
CID 23646632
N-Methyl-3-(9h-Purin-6-Ylamino)benzenesulfonamide
CID 54675470
N-(1,1-Dioxidotetrahydro-2h-Thiopyran-4-Yl)-4-[2-(1-Methylethyl)-1h-Pyrrolo[2,3-B]pyridin-4-Yl]benzenesulfonamide
CID 59744451
N-(3-{[(5-Cyano-2-Phenyl-1h-Pyrrolo[2,3-B]pyridin-4-Yl)amino]methyl}pyridin-2-Yl)-N-Methylmethanesulfonamide
CID 71277531
N-[2-chloro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyridin-3-yl]benzenesulphonamide
CID 23652981
trans-N1-(4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl)cyclohexane-1,4-diamine
CID 44415997
3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide
CID 54675374

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[(5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide?
The IUPAC name of N-methyl-3-[(5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide (CID 70649102) is N-methyl-3-[(5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide.
What is the SMILES notation for N-methyl-3-[(5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide?
The canonical SMILES for N-methyl-3-[(5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide is CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(-c4ccncc4)c23)c1.
What is the InChIKey of N-methyl-3-[(5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide?
The InChIKey is FLWDQXQPTMVOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O2S/c1-19-27(25,26)14-4-2-3-13(9-14)24-18-16-15(12-5-7-20-8-6-12)10-21-17(16)22-11-23-18/h2-11,19H,1H3,(H2,21,22,23,24).
What are the key properties of N-methyl-3-[(5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide?
N-methyl-3-[(5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide has a molecular weight of 380.43 g/mol, XLogP of 2.67, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[(5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide is sourced from PubChem (CID 70649102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).