N-[[(2R)-1-[4-(butylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-3-cyanobenzenesulfonamide

C27H31N9O2S3 — CID 66559669

IUPACN-[[(2R)-1-[4-(butylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-3-cyanobenzenesulfonamide
SMILESCCCCNc1nc(NCc2csc(-c3cccs3)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2cccc(C#N)c2)n1
InChIInChI=1S/C27H31N9O2S3/c1-2-3-11-29-25-33-26(30-16-20-18-40-24(32-20)23-10-6-13-39-23)35-27(34-25)36-12-5-8-21(36)17-31-41(37,38)22-9-4-7-19(14-22)15-28/h4,6-7,9-10,13-14,18,21,31H,2-3,5,8,11-12,16-17H2,1H3,(H2,29,30,33,34,35)/t21-/m1/s1
InChIKeyQLUNCPMUCIYQMT-OAQYLSRUSA-N
MW609.81 g/mol
LogP4.70
Rot. Bonds13

About N-[[(2R)-1-[4-(butylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-3-cyanobenzenesulfonamide

N-[[(2R)-1-[4-(butylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-3-cyanobenzenesulfonamide (PubChem CID 66559669) has the molecular formula C27H31N9O2S3 and a molecular weight of 609.81 g/mol. Its IUPAC name is N-[[(2R)-1-[4-(butylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-3-cyanobenzenesulfonamide.

Molecular Properties

Compound NameN-[[(2R)-1-[4-(butylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-3-cyanobenzenesulfonamide
PubChem CID66559669
Molecular FormulaC27H31N9O2S3
Molecular Weight609.81 g/mol
Exact Mass609.18
IUPAC NameN-[[(2R)-1-[4-(butylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-3-cyanobenzenesulfonamide
SMILESCCCCNc1nc(NCc2csc(-c3cccs3)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2cccc(C#N)c2)n1
InChIInChI=1S/C27H31N9O2S3/c1-2-3-11-29-25-33-26(30-16-20-18-40-24(32-20)23-10-6-13-39-23)35-27(34-25)36-12-5-8-21(36)17-31-41(37,38)22-9-4-7-19(14-22)15-28/h4,6-7,9-10,13-14,18,21,31H,2-3,5,8,11-12,16-17H2,1H3,(H2,29,30,33,34,35)/t21-/m1/s1
InChIKeyQLUNCPMUCIYQMT-OAQYLSRUSA-N
XLogP4.70
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.81
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1-[4-(butylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-3-cyanobenzenesulfonamide?
The IUPAC name of N-[[(2R)-1-[4-(butylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-3-cyanobenzenesulfonamide (CID 66559669) is N-[[(2R)-1-[4-(butylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-3-cyanobenzenesulfonamide.
What is the SMILES notation for N-[[(2R)-1-[4-(butylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-3-cyanobenzenesulfonamide?
The canonical SMILES for N-[[(2R)-1-[4-(butylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-3-cyanobenzenesulfonamide is CCCCNc1nc(NCc2csc(-c3cccs3)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2cccc(C#N)c2)n1.
What is the InChIKey of N-[[(2R)-1-[4-(butylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-3-cyanobenzenesulfonamide?
The InChIKey is QLUNCPMUCIYQMT-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H31N9O2S3/c1-2-3-11-29-25-33-26(30-16-20-18-40-24(32-20)23-10-6-13-39-23)35-27(34-25)36-12-5-8-21(36)17-31-41(37,38)22-9-4-7-19(14-22)15-28/h4,6-7,9-10,13-14,18,21,31H,2-3,5,8,11-12,16-17H2,1H3,(H2,29,30,33,34,35)/t21-/m1/s1.
What are the key properties of N-[[(2R)-1-[4-(butylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-3-cyanobenzenesulfonamide?
N-[[(2R)-1-[4-(butylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-3-cyanobenzenesulfonamide has a molecular weight of 609.81 g/mol, XLogP of 4.70, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-1-[4-(butylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-3-cyanobenzenesulfonamide is sourced from PubChem (CID 66559669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).