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

C31H40N8O2S2 — CID 66560387

IUPACN-[[(2R)-1-[4-(2-methylpropylamino)-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(NCC(C)C)n2)cc1
InChIInChI=1S/C31H40N8O2S2/c1-4-9-23-13-15-27(16-14-23)43(40,41)34-20-26-12-8-17-39(26)31-37-29(32-18-22(2)3)36-30(38-31)33-19-25-21-42-28(35-25)24-10-6-5-7-11-24/h5-7,10-11,13-16,21-22,26,34H,4,8-9,12,17-20H2,1-3H3,(H2,32,33,36,37,38)/t26-/m1/s1
InChIKeyIVGBIFJBPJZBSB-AREMUKBSSA-N
MW620.85 g/mol
LogP5.57
Rot. Bonds14

About N-[[(2R)-1-[4-(2-methylpropylamino)-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-(2-methylpropylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide (PubChem CID 66560387) has the molecular formula C31H40N8O2S2 and a molecular weight of 620.85 g/mol. Its IUPAC name is N-[[(2R)-1-[4-(2-methylpropylamino)-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-(2-methylpropylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide
PubChem CID66560387
Molecular FormulaC31H40N8O2S2
Molecular Weight620.85 g/mol
Exact Mass620.27
IUPAC NameN-[[(2R)-1-[4-(2-methylpropylamino)-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(NCC(C)C)n2)cc1
InChIInChI=1S/C31H40N8O2S2/c1-4-9-23-13-15-27(16-14-23)43(40,41)34-20-26-12-8-17-39(26)31-37-29(32-18-22(2)3)36-30(38-31)33-19-25-21-42-28(35-25)24-10-6-5-7-11-24/h5-7,10-11,13-16,21-22,26,34H,4,8-9,12,17-20H2,1-3H3,(H2,32,33,36,37,38)/t26-/m1/s1
InChIKeyIVGBIFJBPJZBSB-AREMUKBSSA-N
XLogP5.57
TPSA125.03 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.85
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1-[4-(2-methylpropylamino)-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-(2-methylpropylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide (CID 66560387) is N-[[(2R)-1-[4-(2-methylpropylamino)-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-(2-methylpropylamino)-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-(2-methylpropylamino)-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(NCC(C)C)n2)cc1.
What is the InChIKey of N-[[(2R)-1-[4-(2-methylpropylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide?
The InChIKey is IVGBIFJBPJZBSB-AREMUKBSSA-N. The full InChI is InChI=1S/C31H40N8O2S2/c1-4-9-23-13-15-27(16-14-23)43(40,41)34-20-26-12-8-17-39(26)31-37-29(32-18-22(2)3)36-30(38-31)33-19-25-21-42-28(35-25)24-10-6-5-7-11-24/h5-7,10-11,13-16,21-22,26,34H,4,8-9,12,17-20H2,1-3H3,(H2,32,33,36,37,38)/t26-/m1/s1.
What are the key properties of N-[[(2R)-1-[4-(2-methylpropylamino)-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-(2-methylpropylamino)-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 620.85 g/mol, XLogP of 5.57, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-1-[4-(2-methylpropylamino)-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 66560387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).