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

C28H40N8O2S — CID 66560649

IUPACN-[[(2R)-1-[4-(butylamino)-6-[(6-methyl-2-pyridinyl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide
SMILESCCCCNc1nc(NCc2cccc(C)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(CCC)cc2)n1
InChIInChI=1S/C28H40N8O2S/c1-4-6-17-29-26-33-27(30-19-23-11-7-10-21(3)32-23)35-28(34-26)36-18-8-12-24(36)20-31-39(37,38)25-15-13-22(9-5-2)14-16-25/h7,10-11,13-16,24,31H,4-6,8-9,12,17-20H2,1-3H3,(H2,29,30,33,34,35)/t24-/m1/s1
InChIKeyRISSVAOTOJMTKY-XMMPIXPASA-N
MW552.75 g/mol
LogP4.30
Rot. Bonds14

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

N-[[(2R)-1-[4-(butylamino)-6-[(6-methyl-2-pyridinyl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide (PubChem CID 66560649) has the molecular formula C28H40N8O2S and a molecular weight of 552.75 g/mol. Its IUPAC name is N-[[(2R)-1-[4-(butylamino)-6-[(6-methyl-2-pyridinyl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(2R)-1-[4-(butylamino)-6-[(6-methyl-2-pyridinyl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide
PubChem CID66560649
Molecular FormulaC28H40N8O2S
Molecular Weight552.75 g/mol
Exact Mass552.30
IUPAC NameN-[[(2R)-1-[4-(butylamino)-6-[(6-methyl-2-pyridinyl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide
SMILESCCCCNc1nc(NCc2cccc(C)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(CCC)cc2)n1
InChIInChI=1S/C28H40N8O2S/c1-4-6-17-29-26-33-27(30-19-23-11-7-10-21(3)32-23)35-28(34-26)36-18-8-12-24(36)20-31-39(37,38)25-15-13-22(9-5-2)14-16-25/h7,10-11,13-16,24,31H,4-6,8-9,12,17-20H2,1-3H3,(H2,29,30,33,34,35)/t24-/m1/s1
InChIKeyRISSVAOTOJMTKY-XMMPIXPASA-N
XLogP4.30
TPSA125.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.75
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1-[4-(butylamino)-6-[(6-methyl-2-pyridinyl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide?
The IUPAC name of N-[[(2R)-1-[4-(butylamino)-6-[(6-methyl-2-pyridinyl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide (CID 66560649) is N-[[(2R)-1-[4-(butylamino)-6-[(6-methyl-2-pyridinyl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide.
What is the SMILES notation for N-[[(2R)-1-[4-(butylamino)-6-[(6-methyl-2-pyridinyl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide?
The canonical SMILES for N-[[(2R)-1-[4-(butylamino)-6-[(6-methyl-2-pyridinyl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide is CCCCNc1nc(NCc2cccc(C)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(CCC)cc2)n1.
What is the InChIKey of N-[[(2R)-1-[4-(butylamino)-6-[(6-methyl-2-pyridinyl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide?
The InChIKey is RISSVAOTOJMTKY-XMMPIXPASA-N. The full InChI is InChI=1S/C28H40N8O2S/c1-4-6-17-29-26-33-27(30-19-23-11-7-10-21(3)32-23)35-28(34-26)36-18-8-12-24(36)20-31-39(37,38)25-15-13-22(9-5-2)14-16-25/h7,10-11,13-16,24,31H,4-6,8-9,12,17-20H2,1-3H3,(H2,29,30,33,34,35)/t24-/m1/s1.
What are the key properties of N-[[(2R)-1-[4-(butylamino)-6-[(6-methyl-2-pyridinyl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide?
N-[[(2R)-1-[4-(butylamino)-6-[(6-methyl-2-pyridinyl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide has a molecular weight of 552.75 g/mol, XLogP of 4.30, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-1-[4-(butylamino)-6-[(6-methyl-2-pyridinyl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide is sourced from PubChem (CID 66560649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).