6-chloro-N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide

C16H15ClN6O4S — CID 169225680

IUPAC6-chloro-N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3nc(Cl)ccc23)nc(OC)c1CCC#N
InChIInChI=1S/C16H15ClN6O4S/c1-26-14-10(4-3-7-18)15(27-2)22-16(21-14)23-28(24,25)11-8-19-13-9(11)5-6-12(17)20-13/h5-6,8H,3-4H2,1-2H3,(H,19,20)(H,21,22,23)
InChIKeyNQSCCPZJNSUICC-UHFFFAOYSA-N
MW422.85 g/mol
LogP2.28
Rot. Bonds7

About 6-chloro-N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide

6-chloro-N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide (PubChem CID 169225680) has the molecular formula C16H15ClN6O4S and a molecular weight of 422.85 g/mol. Its IUPAC name is 6-chloro-N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
PubChem CID169225680
Molecular FormulaC16H15ClN6O4S
Molecular Weight422.85 g/mol
Exact Mass422.06
IUPAC Name6-chloro-N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3nc(Cl)ccc23)nc(OC)c1CCC#N
InChIInChI=1S/C16H15ClN6O4S/c1-26-14-10(4-3-7-18)15(27-2)22-16(21-14)23-28(24,25)11-8-19-13-9(11)5-6-12(17)20-13/h5-6,8H,3-4H2,1-2H3,(H,19,20)(H,21,22,23)
InChIKeyNQSCCPZJNSUICC-UHFFFAOYSA-N
XLogP2.28
TPSA142.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.85
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-6-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
CID 169225632
6-chloro-N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide
CID 169225712
6-bromo-N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide
CID 164907891
6-chloro-N-[4,6-dimethoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
CID 169225635
3-[2-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfanylamino]-4-methoxy-6-methylpyrimidin-5-yl]propanenitrile;ethane
CID 164908128
6-chloro-N-[5-(2-cyanoethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide
CID 169225650
6-chloro-N-(4-cyanophenyl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
CID 135191770
6-(difluoromethyl)-N-[5-(3,3-difluoropropyl)-4-methoxy-6-methylpyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
CID 164907876
6-chloro-N-[6-[2-(difluoromethoxy)ethoxy]-5-fluoro-2-methoxy-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
CID 146278088
6-chloro-N-[5-(cyanomethoxy)-4,6-dimethoxypyrimidin-2-yl]-7-(triazol-2-yl)-1H-indole-3-sulfonamide
CID 175981657
6-chloro-N-(4-ethyl-6-methoxy-5-methylpyrimidin-2-yl)-1H-indole-3-sulfonamide
CID 164907841
6-chloro-N-[5-(fluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide
CID 164907990

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
The IUPAC name of 6-chloro-N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide (CID 169225680) is 6-chloro-N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide.
What is the SMILES notation for 6-chloro-N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
The canonical SMILES for 6-chloro-N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide is COc1nc(NS(=O)(=O)c2c[nH]c3nc(Cl)ccc23)nc(OC)c1CCC#N.
What is the InChIKey of 6-chloro-N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
The InChIKey is NQSCCPZJNSUICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN6O4S/c1-26-14-10(4-3-7-18)15(27-2)22-16(21-14)23-28(24,25)11-8-19-13-9(11)5-6-12(17)20-13/h5-6,8H,3-4H2,1-2H3,(H,19,20)(H,21,22,23).
What are the key properties of 6-chloro-N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide?
6-chloro-N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide has a molecular weight of 422.85 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide is sourced from PubChem (CID 169225680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).