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

C24H39N7O2S — CID 66559416

IUPACN-[[(2R)-1-[4-(butylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide
SMILESCCCCNc1nc(NC(C)C)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(CCC)cc2)n1
InChIInChI=1S/C24H39N7O2S/c1-5-7-15-25-22-28-23(27-18(3)4)30-24(29-22)31-16-8-10-20(31)17-26-34(32,33)21-13-11-19(9-6-2)12-14-21/h11-14,18,20,26H,5-10,15-17H2,1-4H3,(H2,25,27,28,29,30)/t20-/m1/s1
InChIKeyKDSPWSIGYJMQHJ-HXUWFJFHSA-N
MW489.69 g/mol
LogP3.80
Rot. Bonds13

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

N-[[(2R)-1-[4-(butylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide (PubChem CID 66559416) has the molecular formula C24H39N7O2S and a molecular weight of 489.69 g/mol. Its IUPAC name is N-[[(2R)-1-[4-(butylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(2R)-1-[4-(butylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide
PubChem CID66559416
Molecular FormulaC24H39N7O2S
Molecular Weight489.69 g/mol
Exact Mass489.29
IUPAC NameN-[[(2R)-1-[4-(butylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide
SMILESCCCCNc1nc(NC(C)C)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(CCC)cc2)n1
InChIInChI=1S/C24H39N7O2S/c1-5-7-15-25-22-28-23(27-18(3)4)30-24(29-22)31-16-8-10-20(31)17-26-34(32,33)21-13-11-19(9-6-2)12-14-21/h11-14,18,20,26H,5-10,15-17H2,1-4H3,(H2,25,27,28,29,30)/t20-/m1/s1
InChIKeyKDSPWSIGYJMQHJ-HXUWFJFHSA-N
XLogP3.80
TPSA112.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.69
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4,6-Diamino-[1,3,5]triazin-2-ylamino)-ethyl]-benzenesulfonamide
CID 44399440
N-[[(2R)-1-[4-(benzylamino)-6-(but-3-enylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 66560645
N-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-4-methylbenzenesulfonamide
CID 1118025
4-[[[4,6-Bis(dimethylamino)-1,3,5-triazin-2-yl]amino]methyl]benzenesulfonamide
CID 11681852
4-[2-(4,6-Bis-methylamino-[1,3,5]triazin-2-ylamino)-ethyl]-benzenesulfonamide
CID 44395106
4-[2-(4,6-Dichloro-[1,3,5]triazin-2-ylamino)-ethyl]-benzenesulfonamide
CID 44395133
4-[(4,6-Bis-methylamino-[1,3,5]triazin-2-ylamino)-methyl]-benzenesulfonamide
CID 44395150
4-[2-(4,6-Dimethoxy-[1,3,5]triazin-2-ylamino)-ethyl]-benzenesulfonamide
CID 44395244
4-[2-(4,6-Diethoxy-[1,3,5]triazin-2-ylamino)-ethyl]-benzenesulfonamide
CID 44395258
4-[(4,6-Bis-isopropylamino-[1,3,5]triazin-2-ylamino)-methyl]-benzenesulfonamide
CID 44399285
4-[2-[[4,6-Bis(diethylamino)-1,3,5-triazin-2-yl]amino]ethyl]benzenesulfonamide
CID 44399286
4-[(4,6-Bis-ethylamino-[1,3,5]triazin-2-ylamino)-methyl]-benzenesulfonamide
CID 44399298

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1-[4-(butylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide?
The IUPAC name of N-[[(2R)-1-[4-(butylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide (CID 66559416) is N-[[(2R)-1-[4-(butylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide.
What is the SMILES notation for N-[[(2R)-1-[4-(butylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide?
The canonical SMILES for N-[[(2R)-1-[4-(butylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide is CCCCNc1nc(NC(C)C)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(CCC)cc2)n1.
What is the InChIKey of N-[[(2R)-1-[4-(butylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide?
The InChIKey is KDSPWSIGYJMQHJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H39N7O2S/c1-5-7-15-25-22-28-23(27-18(3)4)30-24(29-22)31-16-8-10-20(31)17-26-34(32,33)21-13-11-19(9-6-2)12-14-21/h11-14,18,20,26H,5-10,15-17H2,1-4H3,(H2,25,27,28,29,30)/t20-/m1/s1.
What are the key properties of N-[[(2R)-1-[4-(butylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide?
N-[[(2R)-1-[4-(butylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide has a molecular weight of 489.69 g/mol, XLogP of 3.80, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-1-[4-(butylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide is sourced from PubChem (CID 66559416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).