3-[[5-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide

C20H20N6O2S — CID 70648331

IUPAC3-[[5-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(-c4ccc(CN)cc4)c23)c1
InChIInChI=1S/C20H20N6O2S/c1-22-29(27,28)16-4-2-3-15(9-16)26-20-18-17(11-23-19(18)24-12-25-20)14-7-5-13(10-21)6-8-14/h2-9,11-12,22H,10,21H2,1H3,(H2,23,24,25,26)
InChIKeyGMVVBHGDCSWBIU-UHFFFAOYSA-N
MW408.49 g/mol
LogP2.74
Rot. Bonds6

About 3-[[5-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide

3-[[5-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide (PubChem CID 70648331) has the molecular formula C20H20N6O2S and a molecular weight of 408.49 g/mol. Its IUPAC name is 3-[[5-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[5-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
PubChem CID70648331
Molecular FormulaC20H20N6O2S
Molecular Weight408.49 g/mol
Exact Mass408.14
IUPAC Name3-[[5-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(-c4ccc(CN)cc4)c23)c1
InChIInChI=1S/C20H20N6O2S/c1-22-29(27,28)16-4-2-3-15(9-16)26-20-18-17(11-23-19(18)24-12-25-20)14-7-5-13(10-21)6-8-14/h2-9,11-12,22H,10,21H2,1H3,(H2,23,24,25,26)
InChIKeyGMVVBHGDCSWBIU-UHFFFAOYSA-N
XLogP2.74
TPSA125.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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-(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
CDK2 inhibitor 73
CID 123132899
N-[2-chloro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyridin-3-yl]benzenesulphonamide
CID 23652981
3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide
CID 54675374
4-(dimethylamino)-N-methyl-3-[[6-[3-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide
CID 54675501
N-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methanesulfonamide
CID 57095243
N-methyl-3-[[6-(3-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide
CID 67995956
4-(dimethylamino)-N-methyl-3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide
CID 67996169
N-methyl-3-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide
CID 67996291
3-[[5-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 70648685

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[[5-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide (CID 70648331) is 3-[[5-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[[5-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[[5-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(-c4ccc(CN)cc4)c23)c1.
What is the InChIKey of 3-[[5-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The InChIKey is GMVVBHGDCSWBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2S/c1-22-29(27,28)16-4-2-3-15(9-16)26-20-18-17(11-23-19(18)24-12-25-20)14-7-5-13(10-21)6-8-14/h2-9,11-12,22H,10,21H2,1H3,(H2,23,24,25,26).
What are the key properties of 3-[[5-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
3-[[5-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide has a molecular weight of 408.49 g/mol, XLogP of 2.74, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 70648331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).