N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[4-(5-aminopyrazin-2-yl)-3-[4-[1-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonylpiperidin-4-yl]imidazol-1-yl]-5-fluorophenyl]benzenesulfonamide

C46H41F2N13O4S2 — CID 137395724

IUPACN-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[4-(5-aminopyrazin-2-yl)-3-[4-[1-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonylpiperidin-4-yl]imidazol-1-yl]-5-fluorophenyl]benzenesulfonamide
SMILESCc1ncc(CNS(=O)(=O)c2ccccc2-c2cc(F)c(-c3cnc(N)cn3)c(-n3cnc(C4CCN(S(=O)(=O)c5ccccc5-c5ccc(-c6cnc(N)cn6)c(F)c5)CC4)c3)c2)c(N)n1
InChIInChI=1S/C46H41F2N13O4S2/c1-27-52-19-31(46(51)59-27)20-58-66(62,63)41-8-4-2-7-33(41)30-17-36(48)45(38-22-56-44(50)24-54-38)40(18-30)60-25-39(57-26-60)28-12-14-61(15-13-28)67(64,65)42-9-5-3-6-32(42)29-10-11-34(35(47)16-29)37-21-55-43(49)23-53-37/h2-11,16-19,21-26,28,58H,12-15,20H2,1H3,(H2,49,55)(H2,50,56)(H2,51,52,59)
InChIKeyZALSTEKKQYDCSQ-UHFFFAOYSA-N
MW942.05 g/mol
LogP6.29
Rot. Bonds12

About N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[4-(5-aminopyrazin-2-yl)-3-[4-[1-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonylpiperidin-4-yl]imidazol-1-yl]-5-fluorophenyl]benzenesulfonamide

N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[4-(5-aminopyrazin-2-yl)-3-[4-[1-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonylpiperidin-4-yl]imidazol-1-yl]-5-fluorophenyl]benzenesulfonamide (PubChem CID 137395724) has the molecular formula C46H41F2N13O4S2 and a molecular weight of 942.05 g/mol. Its IUPAC name is N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[4-(5-aminopyrazin-2-yl)-3-[4-[1-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonylpiperidin-4-yl]imidazol-1-yl]-5-fluorophenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[4-(5-aminopyrazin-2-yl)-3-[4-[1-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonylpiperidin-4-yl]imidazol-1-yl]-5-fluorophenyl]benzenesulfonamide
PubChem CID137395724
Molecular FormulaC46H41F2N13O4S2
Molecular Weight942.05 g/mol
Exact Mass941.28
IUPAC NameN-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[4-(5-aminopyrazin-2-yl)-3-[4-[1-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonylpiperidin-4-yl]imidazol-1-yl]-5-fluorophenyl]benzenesulfonamide
SMILESCc1ncc(CNS(=O)(=O)c2ccccc2-c2cc(F)c(-c3cnc(N)cn3)c(-n3cnc(C4CCN(S(=O)(=O)c5ccccc5-c5ccc(-c6cnc(N)cn6)c(F)c5)CC4)c3)c2)c(N)n1
InChIInChI=1S/C46H41F2N13O4S2/c1-27-52-19-31(46(51)59-27)20-58-66(62,63)41-8-4-2-7-33(41)30-17-36(48)45(38-22-56-44(50)24-54-38)40(18-30)60-25-39(57-26-60)28-12-14-61(15-13-28)67(64,65)42-9-5-3-6-32(42)29-10-11-34(35(47)16-29)37-21-55-43(49)23-53-37/h2-11,16-19,21-26,28,58H,12-15,20H2,1H3,(H2,49,55)(H2,50,56)(H2,51,52,59)
InChIKeyZALSTEKKQYDCSQ-UHFFFAOYSA-N
XLogP6.29
TPSA256.77 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500942.05
LogP ≤ 56.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[4-(5-aminopyrazin-2-yl)-3-[4-[1-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonylpiperidin-4-yl]imidazol-1-yl]-5-fluorophenyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[4-(5-aminopyrazin-2-yl)-3-[4-[1-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonylpiperidin-4-yl]imidazol-1-yl]-5-fluorophenyl]benzenesulfonamide?
The IUPAC name of N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[4-(5-aminopyrazin-2-yl)-3-[4-[1-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonylpiperidin-4-yl]imidazol-1-yl]-5-fluorophenyl]benzenesulfonamide (CID 137395724) is N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[4-(5-aminopyrazin-2-yl)-3-[4-[1-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonylpiperidin-4-yl]imidazol-1-yl]-5-fluorophenyl]benzenesulfonamide.
What is the SMILES notation for N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[4-(5-aminopyrazin-2-yl)-3-[4-[1-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonylpiperidin-4-yl]imidazol-1-yl]-5-fluorophenyl]benzenesulfonamide?
The canonical SMILES for N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[4-(5-aminopyrazin-2-yl)-3-[4-[1-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonylpiperidin-4-yl]imidazol-1-yl]-5-fluorophenyl]benzenesulfonamide is Cc1ncc(CNS(=O)(=O)c2ccccc2-c2cc(F)c(-c3cnc(N)cn3)c(-n3cnc(C4CCN(S(=O)(=O)c5ccccc5-c5ccc(-c6cnc(N)cn6)c(F)c5)CC4)c3)c2)c(N)n1.
What is the InChIKey of N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[4-(5-aminopyrazin-2-yl)-3-[4-[1-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonylpiperidin-4-yl]imidazol-1-yl]-5-fluorophenyl]benzenesulfonamide?
The InChIKey is ZALSTEKKQYDCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H41F2N13O4S2/c1-27-52-19-31(46(51)59-27)20-58-66(62,63)41-8-4-2-7-33(41)30-17-36(48)45(38-22-56-44(50)24-54-38)40(18-30)60-25-39(57-26-60)28-12-14-61(15-13-28)67(64,65)42-9-5-3-6-32(42)29-10-11-34(35(47)16-29)37-21-55-43(49)23-53-37/h2-11,16-19,21-26,28,58H,12-15,20H2,1H3,(H2,49,55)(H2,50,56)(H2,51,52,59).
What are the key properties of N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[4-(5-aminopyrazin-2-yl)-3-[4-[1-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonylpiperidin-4-yl]imidazol-1-yl]-5-fluorophenyl]benzenesulfonamide?
N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[4-(5-aminopyrazin-2-yl)-3-[4-[1-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonylpiperidin-4-yl]imidazol-1-yl]-5-fluorophenyl]benzenesulfonamide has a molecular weight of 942.05 g/mol, XLogP of 6.29, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[4-(5-aminopyrazin-2-yl)-3-[4-[1-[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenyl]sulfonylpiperidin-4-yl]imidazol-1-yl]-5-fluorophenyl]benzenesulfonamide is sourced from PubChem (CID 137395724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).