N-[[(2R)-1-[4-[(1-methylimidazol-4-yl)methylamino]-6-(propylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide

C25H37N9O2S — CID 71453375

IUPACN-[[(2R)-1-[4-[(1-methylimidazol-4-yl)methylamino]-6-(propylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide
SMILESCCCNc1nc(NCc2cn(C)cn2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(CCC)cc2)n1
InChIInChI=1S/C25H37N9O2S/c1-4-7-19-9-11-22(12-10-19)37(35,36)29-16-21-8-6-14-34(21)25-31-23(26-13-5-2)30-24(32-25)27-15-20-17-33(3)18-28-20/h9-12,17-18,21,29H,4-8,13-16H2,1-3H3,(H2,26,27,30,31,32)/t21-/m1/s1
InChIKeyRNVLUWRPULKASN-OAQYLSRUSA-N
MW527.70 g/mol
LogP2.94
Rot. Bonds13

About N-[[(2R)-1-[4-[(1-methylimidazol-4-yl)methylamino]-6-(propylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide

N-[[(2R)-1-[4-[(1-methylimidazol-4-yl)methylamino]-6-(propylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide (PubChem CID 71453375) has the molecular formula C25H37N9O2S and a molecular weight of 527.70 g/mol. Its IUPAC name is N-[[(2R)-1-[4-[(1-methylimidazol-4-yl)methylamino]-6-(propylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(2R)-1-[4-[(1-methylimidazol-4-yl)methylamino]-6-(propylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide
PubChem CID71453375
Molecular FormulaC25H37N9O2S
Molecular Weight527.70 g/mol
Exact Mass527.28
IUPAC NameN-[[(2R)-1-[4-[(1-methylimidazol-4-yl)methylamino]-6-(propylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide
SMILESCCCNc1nc(NCc2cn(C)cn2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(CCC)cc2)n1
InChIInChI=1S/C25H37N9O2S/c1-4-7-19-9-11-22(12-10-19)37(35,36)29-16-21-8-6-14-34(21)25-31-23(26-13-5-2)30-24(32-25)27-15-20-17-33(3)18-28-20/h9-12,17-18,21,29H,4-8,13-16H2,1-3H3,(H2,26,27,30,31,32)/t21-/m1/s1
InChIKeyRNVLUWRPULKASN-OAQYLSRUSA-N
XLogP2.94
TPSA129.96 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.70
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[[(2R)-1-[4-[(1-methylimidazol-4-yl)methylamino]-6-(propylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide with MolForge

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Related Compounds

N-[[(2R)-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-6-(propylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide
CID 66560301
N-[[(2R)-1-[4-(2-methylpropylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide
CID 66560387
N-[[(2R)-1-[4-(oxan-4-ylmethylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide
CID 66560482
N-[[(2R)-1-[4-(methylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 66560217
4-(2-hydroxyethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 106022553
N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-propylbenzenesulfonamide
CID 16887611
4-propyl-N-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide
CID 16888102
4-chloro-6-(2-ethylpyrrolidin-1-yl)-N-propyl-1,3,5-triazin-2-amine
CID 80797987
N-(piperidin-3-ylmethyl)-4-propylbenzenesulfonamide
CID 61070409
[1-[4-ethoxy-6-(propylamino)-1,3,5-triazin-2-yl]piperidin-2-yl]methanol
CID 80774756
4-propyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716159
N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-4-propylbenzenesulfonamide
CID 47812603

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1-[4-[(1-methylimidazol-4-yl)methylamino]-6-(propylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide?
The IUPAC name of N-[[(2R)-1-[4-[(1-methylimidazol-4-yl)methylamino]-6-(propylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide (CID 71453375) is N-[[(2R)-1-[4-[(1-methylimidazol-4-yl)methylamino]-6-(propylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide.
What is the SMILES notation for N-[[(2R)-1-[4-[(1-methylimidazol-4-yl)methylamino]-6-(propylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide?
The canonical SMILES for N-[[(2R)-1-[4-[(1-methylimidazol-4-yl)methylamino]-6-(propylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide is CCCNc1nc(NCc2cn(C)cn2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(CCC)cc2)n1.
What is the InChIKey of N-[[(2R)-1-[4-[(1-methylimidazol-4-yl)methylamino]-6-(propylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide?
The InChIKey is RNVLUWRPULKASN-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H37N9O2S/c1-4-7-19-9-11-22(12-10-19)37(35,36)29-16-21-8-6-14-34(21)25-31-23(26-13-5-2)30-24(32-25)27-15-20-17-33(3)18-28-20/h9-12,17-18,21,29H,4-8,13-16H2,1-3H3,(H2,26,27,30,31,32)/t21-/m1/s1.
What are the key properties of N-[[(2R)-1-[4-[(1-methylimidazol-4-yl)methylamino]-6-(propylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide?
N-[[(2R)-1-[4-[(1-methylimidazol-4-yl)methylamino]-6-(propylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide has a molecular weight of 527.70 g/mol, XLogP of 2.94, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-1-[4-[(1-methylimidazol-4-yl)methylamino]-6-(propylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide is sourced from PubChem (CID 71453375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).