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

C17H19ClN6O3S — CID 70649546

IUPAC3-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-morpholin-4-ylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCOCC2)c(Nc2ncnc3[nH]cc(Cl)c23)c1
InChIInChI=1S/C17H19ClN6O3S/c1-19-28(25,26)11-2-3-14(24-4-6-27-7-5-24)13(8-11)23-17-15-12(18)9-20-16(15)21-10-22-17/h2-3,8-10,19H,4-7H2,1H3,(H2,20,21,22,23)
InChIKeyLINMNMJCBXXKNC-UHFFFAOYSA-N
MW422.90 g/mol
LogP2.10
Rot. Bonds5

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

3-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-morpholin-4-ylbenzenesulfonamide (PubChem CID 70649546) has the molecular formula C17H19ClN6O3S and a molecular weight of 422.90 g/mol. Its IUPAC name is 3-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-morpholin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-morpholin-4-ylbenzenesulfonamide
PubChem CID70649546
Molecular FormulaC17H19ClN6O3S
Molecular Weight422.90 g/mol
Exact Mass422.09
IUPAC Name3-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-morpholin-4-ylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCOCC2)c(Nc2ncnc3[nH]cc(Cl)c23)c1
InChIInChI=1S/C17H19ClN6O3S/c1-19-28(25,26)11-2-3-14(24-4-6-27-7-5-24)13(8-11)23-17-15-12(18)9-20-16(15)21-10-22-17/h2-3,8-10,19H,4-7H2,1H3,(H2,20,21,22,23)
InChIKeyLINMNMJCBXXKNC-UHFFFAOYSA-N
XLogP2.10
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.90
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-morpholin-4-ylbenzenesulfonamide?
The IUPAC name of 3-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-morpholin-4-ylbenzenesulfonamide (CID 70649546) is 3-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-morpholin-4-ylbenzenesulfonamide.
What is the SMILES notation for 3-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-morpholin-4-ylbenzenesulfonamide?
The canonical SMILES for 3-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-morpholin-4-ylbenzenesulfonamide is CNS(=O)(=O)c1ccc(N2CCOCC2)c(Nc2ncnc3[nH]cc(Cl)c23)c1.
What is the InChIKey of 3-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-morpholin-4-ylbenzenesulfonamide?
The InChIKey is LINMNMJCBXXKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN6O3S/c1-19-28(25,26)11-2-3-14(24-4-6-27-7-5-24)13(8-11)23-17-15-12(18)9-20-16(15)21-10-22-17/h2-3,8-10,19H,4-7H2,1H3,(H2,20,21,22,23).
What are the key properties of 3-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-morpholin-4-ylbenzenesulfonamide?
3-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-morpholin-4-ylbenzenesulfonamide has a molecular weight of 422.90 g/mol, XLogP of 2.10, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-morpholin-4-ylbenzenesulfonamide is sourced from PubChem (CID 70649546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).