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

C31H40N8O2S2 — CID 66560302

IUPACN-[[(2R)-1-[4-[methyl(propyl)amino]-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(N(C)CCC)n2)cc1
InChIInChI=1S/C31H40N8O2S2/c1-4-10-23-14-16-27(17-15-23)43(40,41)33-21-26-13-9-19-39(26)31-36-29(35-30(37-31)38(3)18-5-2)32-20-25-22-42-28(34-25)24-11-7-6-8-12-24/h6-8,11-12,14-17,22,26,33H,4-5,9-10,13,18-21H2,1-3H3,(H,32,35,36,37)/t26-/m1/s1
InChIKeyJRHIVNLGKRZILO-AREMUKBSSA-N
MW620.85 g/mol
LogP5.35
Rot. Bonds14

About N-[[(2R)-1-[4-[methyl(propyl)amino]-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-[methyl(propyl)amino]-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide (PubChem CID 66560302) has the molecular formula C31H40N8O2S2 and a molecular weight of 620.85 g/mol. Its IUPAC name is N-[[(2R)-1-[4-[methyl(propyl)amino]-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-[methyl(propyl)amino]-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide
PubChem CID66560302
Molecular FormulaC31H40N8O2S2
Molecular Weight620.85 g/mol
Exact Mass620.27
IUPAC NameN-[[(2R)-1-[4-[methyl(propyl)amino]-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(N(C)CCC)n2)cc1
InChIInChI=1S/C31H40N8O2S2/c1-4-10-23-14-16-27(17-15-23)43(40,41)33-21-26-13-9-19-39(26)31-36-29(35-30(37-31)38(3)18-5-2)32-20-25-22-42-28(34-25)24-11-7-6-8-12-24/h6-8,11-12,14-17,22,26,33H,4-5,9-10,13,18-21H2,1-3H3,(H,32,35,36,37)/t26-/m1/s1
InChIKeyJRHIVNLGKRZILO-AREMUKBSSA-N
XLogP5.35
TPSA116.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.85
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1-[4-[methyl(propyl)amino]-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-[methyl(propyl)amino]-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide (CID 66560302) is N-[[(2R)-1-[4-[methyl(propyl)amino]-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-[methyl(propyl)amino]-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-[methyl(propyl)amino]-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(N(C)CCC)n2)cc1.
What is the InChIKey of N-[[(2R)-1-[4-[methyl(propyl)amino]-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide?
The InChIKey is JRHIVNLGKRZILO-AREMUKBSSA-N. The full InChI is InChI=1S/C31H40N8O2S2/c1-4-10-23-14-16-27(17-15-23)43(40,41)33-21-26-13-9-19-39(26)31-36-29(35-30(37-31)38(3)18-5-2)32-20-25-22-42-28(34-25)24-11-7-6-8-12-24/h6-8,11-12,14-17,22,26,33H,4-5,9-10,13,18-21H2,1-3H3,(H,32,35,36,37)/t26-/m1/s1.
What are the key properties of N-[[(2R)-1-[4-[methyl(propyl)amino]-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-[methyl(propyl)amino]-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 5.35, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-1-[4-[methyl(propyl)amino]-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 66560302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).