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

C18H22N6O3S — CID 54675336

IUPACN-methyl-3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-morpholin-4-ylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCOCC2)c(Nc2ncnc3[nH]cc(C)c23)c1
InChIInChI=1S/C18H22N6O3S/c1-12-10-20-17-16(12)18(22-11-21-17)23-14-9-13(28(25,26)19-2)3-4-15(14)24-5-7-27-8-6-24/h3-4,9-11,19H,5-8H2,1-2H3,(H2,20,21,22,23)
InChIKeyKDNOQIGPPRAKPY-UHFFFAOYSA-N
MW402.48 g/mol
LogP1.75
Rot. Bonds5

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

N-methyl-3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-morpholin-4-ylbenzenesulfonamide (PubChem CID 54675336) has the molecular formula C18H22N6O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is N-methyl-3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-morpholin-4-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-morpholin-4-ylbenzenesulfonamide
PubChem CID54675336
Molecular FormulaC18H22N6O3S
Molecular Weight402.48 g/mol
Exact Mass402.15
IUPAC NameN-methyl-3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-morpholin-4-ylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCOCC2)c(Nc2ncnc3[nH]cc(C)c23)c1
InChIInChI=1S/C18H22N6O3S/c1-12-10-20-17-16(12)18(22-11-21-17)23-14-9-13(28(25,26)19-2)3-4-15(14)24-5-7-27-8-6-24/h3-4,9-11,19H,5-8H2,1-2H3,(H2,20,21,22,23)
InChIKeyKDNOQIGPPRAKPY-UHFFFAOYSA-N
XLogP1.75
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-morpholin-4-ylbenzenesulfonamide?
The IUPAC name of N-methyl-3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-morpholin-4-ylbenzenesulfonamide (CID 54675336) is N-methyl-3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-morpholin-4-ylbenzenesulfonamide.
What is the SMILES notation for N-methyl-3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-morpholin-4-ylbenzenesulfonamide?
The canonical SMILES for N-methyl-3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-morpholin-4-ylbenzenesulfonamide is CNS(=O)(=O)c1ccc(N2CCOCC2)c(Nc2ncnc3[nH]cc(C)c23)c1.
What is the InChIKey of N-methyl-3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-morpholin-4-ylbenzenesulfonamide?
The InChIKey is KDNOQIGPPRAKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3S/c1-12-10-20-17-16(12)18(22-11-21-17)23-14-9-13(28(25,26)19-2)3-4-15(14)24-5-7-27-8-6-24/h3-4,9-11,19H,5-8H2,1-2H3,(H2,20,21,22,23).
What are the key properties of N-methyl-3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-morpholin-4-ylbenzenesulfonamide?
N-methyl-3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-morpholin-4-ylbenzenesulfonamide has a molecular weight of 402.48 g/mol, XLogP of 1.75, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-morpholin-4-ylbenzenesulfonamide is sourced from PubChem (CID 54675336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).