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

C25H37N9O2S — CID 164614553

IUPACN-[[1-[4-[(1-methylimidazol-2-yl)methylamino]-6-(propylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide
SMILESCCCNc1nc(NCc2nccn2C)nc(N2CCCC2CNS(=O)(=O)c2ccc(CCC)cc2)n1
InChIInChI=1S/C25H37N9O2S/c1-4-7-19-9-11-21(12-10-19)37(35,36)29-17-20-8-6-15-34(20)25-31-23(27-13-5-2)30-24(32-25)28-18-22-26-14-16-33(22)3/h9-12,14,16,20,29H,4-8,13,15,17-18H2,1-3H3,(H2,27,28,30,31,32)
InChIKeyWZOIJPKAYSPERT-UHFFFAOYSA-N
MW527.70 g/mol
LogP2.94
Rot. Bonds13

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

N-[[1-[4-[(1-methylimidazol-2-yl)methylamino]-6-(propylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide (PubChem CID 164614553) has the molecular formula C25H37N9O2S and a molecular weight of 527.70 g/mol. Its IUPAC name is N-[[1-[4-[(1-methylimidazol-2-yl)methylamino]-6-(propylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[1-[4-[(1-methylimidazol-2-yl)methylamino]-6-(propylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide
PubChem CID164614553
Molecular FormulaC25H37N9O2S
Molecular Weight527.70 g/mol
Exact Mass527.28
IUPAC NameN-[[1-[4-[(1-methylimidazol-2-yl)methylamino]-6-(propylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide
SMILESCCCNc1nc(NCc2nccn2C)nc(N2CCCC2CNS(=O)(=O)c2ccc(CCC)cc2)n1
InChIInChI=1S/C25H37N9O2S/c1-4-7-19-9-11-21(12-10-19)37(35,36)29-17-20-8-6-15-34(20)25-31-23(27-13-5-2)30-24(32-25)28-18-22-26-14-16-33(22)3/h9-12,14,16,20,29H,4-8,13,15,17-18H2,1-3H3,(H2,27,28,30,31,32)
InChIKeyWZOIJPKAYSPERT-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-[(1-methylimidazol-2-yl)methylamino]-6-(propylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide?
The IUPAC name of N-[[1-[4-[(1-methylimidazol-2-yl)methylamino]-6-(propylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide (CID 164614553) is N-[[1-[4-[(1-methylimidazol-2-yl)methylamino]-6-(propylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide.
What is the SMILES notation for N-[[1-[4-[(1-methylimidazol-2-yl)methylamino]-6-(propylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide?
The canonical SMILES for N-[[1-[4-[(1-methylimidazol-2-yl)methylamino]-6-(propylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide is CCCNc1nc(NCc2nccn2C)nc(N2CCCC2CNS(=O)(=O)c2ccc(CCC)cc2)n1.
What is the InChIKey of N-[[1-[4-[(1-methylimidazol-2-yl)methylamino]-6-(propylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide?
The InChIKey is WZOIJPKAYSPERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N9O2S/c1-4-7-19-9-11-21(12-10-19)37(35,36)29-17-20-8-6-15-34(20)25-31-23(27-13-5-2)30-24(32-25)28-18-22-26-14-16-33(22)3/h9-12,14,16,20,29H,4-8,13,15,17-18H2,1-3H3,(H2,27,28,30,31,32).
What are the key properties of N-[[1-[4-[(1-methylimidazol-2-yl)methylamino]-6-(propylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide?
N-[[1-[4-[(1-methylimidazol-2-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-[[1-[4-[(1-methylimidazol-2-yl)methylamino]-6-(propylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide is sourced from PubChem (CID 164614553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).