N-methyl-3-[(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide

C18H16N6O2S — CID 70649109

IUPACN-methyl-3-[(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c(-c4ccncc4)cc23)c1
InChIInChI=1S/C18H16N6O2S/c1-19-27(25,26)14-4-2-3-13(9-14)23-17-15-10-16(12-5-7-20-8-6-12)24-18(15)22-11-21-17/h2-11,19H,1H3,(H2,21,22,23,24)
InChIKeyUKXBJWFWOIBXLA-UHFFFAOYSA-N
MW380.43 g/mol
LogP2.67
Rot. Bonds5

About N-methyl-3-[(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide

N-methyl-3-[(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide (PubChem CID 70649109) has the molecular formula C18H16N6O2S and a molecular weight of 380.43 g/mol. Its IUPAC name is N-methyl-3-[(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-[(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide
PubChem CID70649109
Molecular FormulaC18H16N6O2S
Molecular Weight380.43 g/mol
Exact Mass380.11
IUPAC NameN-methyl-3-[(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c(-c4ccncc4)cc23)c1
InChIInChI=1S/C18H16N6O2S/c1-19-27(25,26)14-4-2-3-13(9-14)23-17-15-10-16(12-5-7-20-8-6-12)24-18(15)22-11-21-17/h2-11,19H,1H3,(H2,21,22,23,24)
InChIKeyUKXBJWFWOIBXLA-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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide?
The IUPAC name of N-methyl-3-[(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide (CID 70649109) is N-methyl-3-[(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide.
What is the SMILES notation for N-methyl-3-[(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide?
The canonical SMILES for N-methyl-3-[(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide is CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c(-c4ccncc4)cc23)c1.
What is the InChIKey of N-methyl-3-[(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide?
The InChIKey is UKXBJWFWOIBXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O2S/c1-19-27(25,26)14-4-2-3-13(9-14)23-17-15-10-16(12-5-7-20-8-6-12)24-18(15)22-11-21-17/h2-11,19H,1H3,(H2,21,22,23,24).
What are the key properties of N-methyl-3-[(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide?
N-methyl-3-[(6-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-[(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide is sourced from PubChem (CID 70649109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).