N,N-dimethyl-4-[2-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]ethynyl]aniline

C28H23N5O2S — CID 162411036

IUPACN,N-dimethyl-4-[2-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]ethynyl]aniline
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccnc(C#Cc4ccc(N(C)C)cc4)n3)c3cccnc32)cc1
InChIInChI=1S/C28H23N5O2S/c1-20-6-13-23(14-7-20)36(34,35)33-19-25(24-5-4-17-30-28(24)33)26-16-18-29-27(31-26)15-10-21-8-11-22(12-9-21)32(2)3/h4-9,11-14,16-19H,1-3H3
InChIKeyMSJJFIVHDUNSMW-UHFFFAOYSA-N
MW493.59 g/mol
LogP4.50
Rot. Bonds4

About N,N-dimethyl-4-[2-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]ethynyl]aniline

N,N-dimethyl-4-[2-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]ethynyl]aniline (PubChem CID 162411036) has the molecular formula C28H23N5O2S and a molecular weight of 493.59 g/mol. Its IUPAC name is N,N-dimethyl-4-[2-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]ethynyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[2-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]ethynyl]aniline
PubChem CID162411036
Molecular FormulaC28H23N5O2S
Molecular Weight493.59 g/mol
Exact Mass493.16
IUPAC NameN,N-dimethyl-4-[2-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]ethynyl]aniline
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccnc(C#Cc4ccc(N(C)C)cc4)n3)c3cccnc32)cc1
InChIInChI=1S/C28H23N5O2S/c1-20-6-13-23(14-7-20)36(34,35)33-19-25(24-5-4-17-30-28(24)33)26-16-18-29-27(31-26)15-10-21-8-11-22(12-9-21)32(2)3/h4-9,11-14,16-19H,1-3H3
InChIKeyMSJJFIVHDUNSMW-UHFFFAOYSA-N
XLogP4.50
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-(2-cyclohexylethynyl)pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 162411035
1-(4-methylphenyl)sulfonyl-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-b]pyridine-3-carbaldehyde
CID 172860520
1-(4-methylphenyl)sulfonyl-3-pyridin-2-ylindole
CID 11244980
3-[2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-methylquinolin-4-yl]phenol
CID 57337841
4-fluoro-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine
CID 146169459
1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 69081244
1-[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]cyclopropane-1-carbonitrile
CID 58896995
1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-oxidoisoquinolin-2-ium
CID 135027937
4-chloro-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 90226236
1-(benzenesulfonyl)-3-(cyclobutadienyl)pyrrolo[2,3-b]pyridine
CID 67156341
[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]methanol
CID 162469871
2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(4-phenylphenyl)-6-(trifluoromethyl)quinoline
CID 57337843

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[2-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]ethynyl]aniline?
The IUPAC name of N,N-dimethyl-4-[2-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]ethynyl]aniline (CID 162411036) is N,N-dimethyl-4-[2-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]ethynyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[2-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]ethynyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[2-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]ethynyl]aniline is Cc1ccc(S(=O)(=O)n2cc(-c3ccnc(C#Cc4ccc(N(C)C)cc4)n3)c3cccnc32)cc1.
What is the InChIKey of N,N-dimethyl-4-[2-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]ethynyl]aniline?
The InChIKey is MSJJFIVHDUNSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O2S/c1-20-6-13-23(14-7-20)36(34,35)33-19-25(24-5-4-17-30-28(24)33)26-16-18-29-27(31-26)15-10-21-8-11-22(12-9-21)32(2)3/h4-9,11-14,16-19H,1-3H3.
What are the key properties of N,N-dimethyl-4-[2-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]ethynyl]aniline?
N,N-dimethyl-4-[2-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]ethynyl]aniline has a molecular weight of 493.59 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[2-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]ethynyl]aniline is sourced from PubChem (CID 162411036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).