3-[2-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfanylamino]-4-methoxy-6-methylpyrimidin-5-yl]propanenitrile;ethane

C18H21ClN6OS — CID 164908128

IUPAC3-[2-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfanylamino]-4-methoxy-6-methylpyrimidin-5-yl]propanenitrile;ethane
SMILESCC.COc1nc(NSc2c[nH]c3nc(Cl)ccc23)nc(C)c1CCC#N
InChIInChI=1S/C16H15ClN6OS.C2H6/c1-9-10(4-3-7-18)15(24-2)22-16(20-9)23-25-12-8-19-14-11(12)5-6-13(17)21-14;1-2/h5-6,8H,3-4H2,1-2H3,(H,19,21)(H,20,22,23);1-2H3
InChIKeyWFGMBWYSBDUZFY-UHFFFAOYSA-N
MW404.93 g/mol
LogP4.92
Rot. Bonds6

About 3-[2-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfanylamino]-4-methoxy-6-methylpyrimidin-5-yl]propanenitrile;ethane

3-[2-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfanylamino]-4-methoxy-6-methylpyrimidin-5-yl]propanenitrile;ethane (PubChem CID 164908128) has the molecular formula C18H21ClN6OS and a molecular weight of 404.93 g/mol. Its IUPAC name is 3-[2-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfanylamino]-4-methoxy-6-methylpyrimidin-5-yl]propanenitrile;ethane.

Molecular Properties

Compound Name3-[2-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfanylamino]-4-methoxy-6-methylpyrimidin-5-yl]propanenitrile;ethane
PubChem CID164908128
Molecular FormulaC18H21ClN6OS
Molecular Weight404.93 g/mol
Exact Mass404.12
IUPAC Name3-[2-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfanylamino]-4-methoxy-6-methylpyrimidin-5-yl]propanenitrile;ethane
SMILESCC.COc1nc(NSc2c[nH]c3nc(Cl)ccc23)nc(C)c1CCC#N
InChIInChI=1S/C16H15ClN6OS.C2H6/c1-9-10(4-3-7-18)15(24-2)22-16(20-9)23-25-12-8-19-14-11(12)5-6-13(17)21-14;1-2/h5-6,8H,3-4H2,1-2H3,(H,19,21)(H,20,22,23);1-2H3
InChIKeyWFGMBWYSBDUZFY-UHFFFAOYSA-N
XLogP4.92
TPSA99.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.93
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[2-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfanylamino]-4-methoxy-6-methylpyrimidin-5-yl]propanenitrile;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-chloro-N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
CID 169225680
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
N-[(6-chloro-1H-indol-3-yl)sulfanyl]-5-(2,2-difluoroethoxy)-4,6-dimethoxypyrimidin-2-amine
CID 164908361
5-(2,2-difluoroethyl)-4,6-dimethoxy-N-[(6-methyl-7-pyrazol-1-yl-1H-indol-3-yl)sulfanyl]pyrimidin-2-amine
CID 170742807
6-bromo-N-[5-(2-cyanoethyl)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide
CID 164907891
5-(2,2-difluoroethyl)-N-[[6-(difluoromethyl)-7-pyrimidin-2-yl-1H-indol-3-yl]sulfanyl]-4,6-dimethoxypyrimidin-2-amine
CID 170742676
6-(difluoromethyl)-N-[5-(3,3-difluoropropyl)-4-methoxy-6-methylpyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
CID 164907876
3-(2-amino-4,6-dimethoxypyrimidin-5-yl)propanenitrile
CID 164908424
N-[(6-chloro-7-pyrazol-1-yl-1H-indol-3-yl)sulfanyl]-5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-amine
CID 170742769
6-chloro-N-[4,6-dimethoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
CID 169225635
6-chloro-N-[5-(2-cyanoethyl)-4-methoxypyrimidin-2-yl]-7-fluoro-1H-indole-3-sulfonamide
CID 169225650

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfanylamino]-4-methoxy-6-methylpyrimidin-5-yl]propanenitrile;ethane?
The IUPAC name of 3-[2-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfanylamino]-4-methoxy-6-methylpyrimidin-5-yl]propanenitrile;ethane (CID 164908128) is 3-[2-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfanylamino]-4-methoxy-6-methylpyrimidin-5-yl]propanenitrile;ethane.
What is the SMILES notation for 3-[2-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfanylamino]-4-methoxy-6-methylpyrimidin-5-yl]propanenitrile;ethane?
The canonical SMILES for 3-[2-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfanylamino]-4-methoxy-6-methylpyrimidin-5-yl]propanenitrile;ethane is CC.COc1nc(NSc2c[nH]c3nc(Cl)ccc23)nc(C)c1CCC#N.
What is the InChIKey of 3-[2-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfanylamino]-4-methoxy-6-methylpyrimidin-5-yl]propanenitrile;ethane?
The InChIKey is WFGMBWYSBDUZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN6OS.C2H6/c1-9-10(4-3-7-18)15(24-2)22-16(20-9)23-25-12-8-19-14-11(12)5-6-13(17)21-14;1-2/h5-6,8H,3-4H2,1-2H3,(H,19,21)(H,20,22,23);1-2H3.
What are the key properties of 3-[2-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfanylamino]-4-methoxy-6-methylpyrimidin-5-yl]propanenitrile;ethane?
3-[2-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfanylamino]-4-methoxy-6-methylpyrimidin-5-yl]propanenitrile;ethane has a molecular weight of 404.93 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfanylamino]-4-methoxy-6-methylpyrimidin-5-yl]propanenitrile;ethane is sourced from PubChem (CID 164908128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).