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

C32H40N8O2S2 — CID 66560390

IUPACN-[[(2R)-1-[4-(cyclopentylamino)-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(NC3CCCC3)n2)cc1
InChIInChI=1S/C32H40N8O2S2/c1-2-9-23-15-17-28(18-16-23)44(41,42)34-21-27-14-8-19-40(27)32-38-30(37-31(39-32)36-25-12-6-7-13-25)33-20-26-22-43-29(35-26)24-10-4-3-5-11-24/h3-5,10-11,15-18,22,25,27,34H,2,6-9,12-14,19-21H2,1H3,(H2,33,36,37,38,39)/t27-/m1/s1
InChIKeyWGJMFQOEJWHTQY-HHHXNRCGSA-N
MW632.86 g/mol
LogP5.86
Rot. Bonds13

About N-[[(2R)-1-[4-(cyclopentylamino)-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-(cyclopentylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide (PubChem CID 66560390) has the molecular formula C32H40N8O2S2 and a molecular weight of 632.86 g/mol. Its IUPAC name is N-[[(2R)-1-[4-(cyclopentylamino)-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-(cyclopentylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide
PubChem CID66560390
Molecular FormulaC32H40N8O2S2
Molecular Weight632.86 g/mol
Exact Mass632.27
IUPAC NameN-[[(2R)-1-[4-(cyclopentylamino)-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(NC3CCCC3)n2)cc1
InChIInChI=1S/C32H40N8O2S2/c1-2-9-23-15-17-28(18-16-23)44(41,42)34-21-27-14-8-19-40(27)32-38-30(37-31(39-32)36-25-12-6-7-13-25)33-20-26-22-43-29(35-26)24-10-4-3-5-11-24/h3-5,10-11,15-18,22,25,27,34H,2,6-9,12-14,19-21H2,1H3,(H2,33,36,37,38,39)/t27-/m1/s1
InChIKeyWGJMFQOEJWHTQY-HHHXNRCGSA-N
XLogP5.86
TPSA125.03 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.86
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[[(2R)-1-[4-(cyclopentylamino)-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-(cyclopentylamino)-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-(cyclopentylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide (CID 66560390) is N-[[(2R)-1-[4-(cyclopentylamino)-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-(cyclopentylamino)-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-(cyclopentylamino)-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(NC3CCCC3)n2)cc1.
What is the InChIKey of N-[[(2R)-1-[4-(cyclopentylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide?
The InChIKey is WGJMFQOEJWHTQY-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H40N8O2S2/c1-2-9-23-15-17-28(18-16-23)44(41,42)34-21-27-14-8-19-40(27)32-38-30(37-31(39-32)36-25-12-6-7-13-25)33-20-26-22-43-29(35-26)24-10-4-3-5-11-24/h3-5,10-11,15-18,22,25,27,34H,2,6-9,12-14,19-21H2,1H3,(H2,33,36,37,38,39)/t27-/m1/s1.
What are the key properties of N-[[(2R)-1-[4-(cyclopentylamino)-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-(cyclopentylamino)-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 632.86 g/mol, XLogP of 5.86, 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-(cyclopentylamino)-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 66560390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).