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

C27H27N7O2S — CID 118413988

IUPAC4-[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(-c5ccc(S(N)(=O)=O)cc5)cc34)CC2)nc1-c1ccccc1
InChIInChI=1S/C27H27N7O2S/c1-17-24(19-5-3-2-4-6-19)33-25(31-17)20-11-13-34(14-12-20)27-22-15-23(32-26(22)29-16-30-27)18-7-9-21(10-8-18)37(28,35)36/h2-10,15-16,20H,11-14H2,1H3,(H,31,33)(H2,28,35,36)(H,29,30,32)
InChIKeyPYMSUHGREKIGSN-UHFFFAOYSA-N
MW513.63 g/mol
LogP4.35
Rot. Bonds5

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

4-[4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide (PubChem CID 118413988) has the molecular formula C27H27N7O2S and a molecular weight of 513.63 g/mol. Its IUPAC name is 4-[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 Name4-[4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide
PubChem CID118413988
Molecular FormulaC27H27N7O2S
Molecular Weight513.63 g/mol
Exact Mass513.19
IUPAC Name4-[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(-c5ccc(S(N)(=O)=O)cc5)cc34)CC2)nc1-c1ccccc1
InChIInChI=1S/C27H27N7O2S/c1-17-24(19-5-3-2-4-6-19)33-25(31-17)20-11-13-34(14-12-20)27-22-15-23(32-26(22)29-16-30-27)18-7-9-21(10-8-18)37(28,35)36/h2-10,15-16,20H,11-14H2,1H3,(H,31,33)(H2,28,35,36)(H,29,30,32)
InChIKeyPYMSUHGREKIGSN-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 4-[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 4-[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 4-[4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide (CID 118413988) is 4-[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 4-[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 4-[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(-c5ccc(S(N)(=O)=O)cc5)cc34)CC2)nc1-c1ccccc1.
What is the InChIKey of 4-[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 PYMSUHGREKIGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O2S/c1-17-24(19-5-3-2-4-6-19)33-25(31-17)20-11-13-34(14-12-20)27-22-15-23(32-26(22)29-16-30-27)18-7-9-21(10-8-18)37(28,35)36/h2-10,15-16,20H,11-14H2,1H3,(H,31,33)(H2,28,35,36)(H,29,30,32).
What are the key properties of 4-[4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzenesulfonamide?
4-[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 4-[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 118413988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).