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

C30H36N8O2S2 — CID 66560389

IUPACN-[[(2R)-1-[4-(cyclopropylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)NC[C@H]2CCCN2c2nc(NCc3csc(-c4ccccc4)n3)nc(NC3CC3)n2)cc1
InChIInChI=1S/C30H36N8O2S2/c1-2-7-21-11-15-26(16-12-21)42(39,40)32-19-25-10-6-17-38(25)30-36-28(35-29(37-30)34-23-13-14-23)31-18-24-20-41-27(33-24)22-8-4-3-5-9-22/h3-5,8-9,11-12,15-16,20,23,25,32H,2,6-7,10,13-14,17-19H2,1H3,(H2,31,34,35,36,37)/t25-/m1/s1
InChIKeyURLQNGAYIHTGNE-RUZDIDTESA-N
MW604.81 g/mol
LogP5.08
Rot. Bonds13

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

N-[[(2R)-1-[4-(cyclopropylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide (PubChem CID 66560389) has the molecular formula C30H36N8O2S2 and a molecular weight of 604.81 g/mol. Its IUPAC name is N-[[(2R)-1-[4-(cyclopropylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(2R)-1-[4-(cyclopropylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide
PubChem CID66560389
Molecular FormulaC30H36N8O2S2
Molecular Weight604.81 g/mol
Exact Mass604.24
IUPAC NameN-[[(2R)-1-[4-(cyclopropylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)NC[C@H]2CCCN2c2nc(NCc3csc(-c4ccccc4)n3)nc(NC3CC3)n2)cc1
InChIInChI=1S/C30H36N8O2S2/c1-2-7-21-11-15-26(16-12-21)42(39,40)32-19-25-10-6-17-38(25)30-36-28(35-29(37-30)34-23-13-14-23)31-18-24-20-41-27(33-24)22-8-4-3-5-9-22/h3-5,8-9,11-12,15-16,20,23,25,32H,2,6-7,10,13-14,17-19H2,1H3,(H2,31,34,35,36,37)/t25-/m1/s1
InChIKeyURLQNGAYIHTGNE-RUZDIDTESA-N
XLogP5.08
TPSA125.03 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.81
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[[(2R)-1-[4-(cyclopropylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)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-(cyclopropylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide?
The IUPAC name of N-[[(2R)-1-[4-(cyclopropylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide (CID 66560389) is N-[[(2R)-1-[4-(cyclopropylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide.
What is the SMILES notation for N-[[(2R)-1-[4-(cyclopropylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide?
The canonical SMILES for N-[[(2R)-1-[4-(cyclopropylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide is CCCc1ccc(S(=O)(=O)NC[C@H]2CCCN2c2nc(NCc3csc(-c4ccccc4)n3)nc(NC3CC3)n2)cc1.
What is the InChIKey of N-[[(2R)-1-[4-(cyclopropylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide?
The InChIKey is URLQNGAYIHTGNE-RUZDIDTESA-N. The full InChI is InChI=1S/C30H36N8O2S2/c1-2-7-21-11-15-26(16-12-21)42(39,40)32-19-25-10-6-17-38(25)30-36-28(35-29(37-30)34-23-13-14-23)31-18-24-20-41-27(33-24)22-8-4-3-5-9-22/h3-5,8-9,11-12,15-16,20,23,25,32H,2,6-7,10,13-14,17-19H2,1H3,(H2,31,34,35,36,37)/t25-/m1/s1.
What are the key properties of N-[[(2R)-1-[4-(cyclopropylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide?
N-[[(2R)-1-[4-(cyclopropylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide has a molecular weight of 604.81 g/mol, XLogP of 5.08, 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-(cyclopropylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide is sourced from PubChem (CID 66560389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).