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

C32H40N8O2S2 — CID 66560388

IUPACN-[[(2R)-1-[4-(2-cyclopropylethylamino)-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(NCCC3CC3)nc(NCc3csc(-c4ccccc4)n3)n2)cc1
InChIInChI=1S/C32H40N8O2S2/c1-2-7-23-13-15-28(16-14-23)44(41,42)35-21-27-10-6-19-40(27)32-38-30(33-18-17-24-11-12-24)37-31(39-32)34-20-26-22-43-29(36-26)25-8-4-3-5-9-25/h3-5,8-9,13-16,22,24,27,35H,2,6-7,10-12,17-21H2,1H3,(H2,33,34,37,38,39)/t27-/m1/s1
InChIKeyKEDJTYJBSLCPJW-HHHXNRCGSA-N
MW632.86 g/mol
LogP5.72
Rot. Bonds15

About N-[[(2R)-1-[4-(2-cyclopropylethylamino)-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-cyclopropylethylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide (PubChem CID 66560388) has the molecular formula C32H40N8O2S2 and a molecular weight of 632.86 g/mol. Its IUPAC name is N-[[(2R)-1-[4-(2-cyclopropylethylamino)-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-cyclopropylethylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide
PubChem CID66560388
Molecular FormulaC32H40N8O2S2
Molecular Weight632.86 g/mol
Exact Mass632.27
IUPAC NameN-[[(2R)-1-[4-(2-cyclopropylethylamino)-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(NCCC3CC3)nc(NCc3csc(-c4ccccc4)n3)n2)cc1
InChIInChI=1S/C32H40N8O2S2/c1-2-7-23-13-15-28(16-14-23)44(41,42)35-21-27-10-6-19-40(27)32-38-30(33-18-17-24-11-12-24)37-31(39-32)34-20-26-22-43-29(36-26)25-8-4-3-5-9-25/h3-5,8-9,13-16,22,24,27,35H,2,6-7,10-12,17-21H2,1H3,(H2,33,34,37,38,39)/t27-/m1/s1
InChIKeyKEDJTYJBSLCPJW-HHHXNRCGSA-N
XLogP5.72
TPSA125.03 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.86
LogP ≤ 55.72
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-cyclopropylethylamino)-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-cyclopropylethylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide (CID 66560388) is N-[[(2R)-1-[4-(2-cyclopropylethylamino)-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-cyclopropylethylamino)-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-cyclopropylethylamino)-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(NCCC3CC3)nc(NCc3csc(-c4ccccc4)n3)n2)cc1.
What is the InChIKey of N-[[(2R)-1-[4-(2-cyclopropylethylamino)-6-[(2-phenyl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-4-propylbenzenesulfonamide?
The InChIKey is KEDJTYJBSLCPJW-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H40N8O2S2/c1-2-7-23-13-15-28(16-14-23)44(41,42)35-21-27-10-6-19-40(27)32-38-30(33-18-17-24-11-12-24)37-31(39-32)34-20-26-22-43-29(36-26)25-8-4-3-5-9-25/h3-5,8-9,13-16,22,24,27,35H,2,6-7,10-12,17-21H2,1H3,(H2,33,34,37,38,39)/t27-/m1/s1.
What are the key properties of N-[[(2R)-1-[4-(2-cyclopropylethylamino)-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-cyclopropylethylamino)-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 5.72, 15 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-cyclopropylethylamino)-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 66560388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).