3-[4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide

C27H27N7O2S — CID 118413817

IUPAC3-[4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide
SMILESCc1[nH]c(C2CCN(c3ncnc4[nH]c(-c5cccc(S(N)(=O)=O)c5)cc34)CC2)nc1-c1ccccc1
InChIInChI=1S/C27H27N7O2S/c1-17-24(18-6-3-2-4-7-18)33-25(31-17)19-10-12-34(13-11-19)27-22-15-23(32-26(22)29-16-30-27)20-8-5-9-21(14-20)37(28,35)36/h2-9,14-16,19H,10-13H2,1H3,(H,31,33)(H2,28,35,36)(H,29,30,32)
InChIKeyWNHATZIWSNTJGM-UHFFFAOYSA-N
MW513.63 g/mol
LogP4.35
Rot. Bonds5

About 3-[4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide

3-[4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide (PubChem CID 118413817) has the molecular formula C27H27N7O2S and a molecular weight of 513.63 g/mol. Its IUPAC name is 3-[4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide
PubChem CID118413817
Molecular FormulaC27H27N7O2S
Molecular Weight513.63 g/mol
Exact Mass513.19
IUPAC Name3-[4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide
SMILESCc1[nH]c(C2CCN(c3ncnc4[nH]c(-c5cccc(S(N)(=O)=O)c5)cc34)CC2)nc1-c1ccccc1
InChIInChI=1S/C27H27N7O2S/c1-17-24(18-6-3-2-4-7-18)33-25(31-17)19-10-12-34(13-11-19)27-22-15-23(32-26(22)29-16-30-27)20-8-5-9-21(14-20)37(28,35)36/h2-9,14-16,19H,10-13H2,1H3,(H,31,33)(H2,28,35,36)(H,29,30,32)
InChIKeyWNHATZIWSNTJGM-UHFFFAOYSA-N
XLogP4.35
TPSA133.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.63
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide?
The IUPAC name of 3-[4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide (CID 118413817) is 3-[4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide.
What is the SMILES notation for 3-[4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide?
The canonical SMILES for 3-[4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide is Cc1[nH]c(C2CCN(c3ncnc4[nH]c(-c5cccc(S(N)(=O)=O)c5)cc34)CC2)nc1-c1ccccc1.
What is the InChIKey of 3-[4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide?
The InChIKey is WNHATZIWSNTJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O2S/c1-17-24(18-6-3-2-4-7-18)33-25(31-17)19-10-12-34(13-11-19)27-22-15-23(32-26(22)29-16-30-27)20-8-5-9-21(14-20)37(28,35)36/h2-9,14-16,19H,10-13H2,1H3,(H,31,33)(H2,28,35,36)(H,29,30,32).
What are the key properties of 3-[4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide?
3-[4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide has a molecular weight of 513.63 g/mol, XLogP of 4.35, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide is sourced from PubChem (CID 118413817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).