[(2S)-1-[[2-[2-(3,5-dimethylanilino)-6-[3-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]propyl]pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol

C39H43N9OS2 — CID 142948266

IUPAC[(2S)-1-[[2-[2-(3,5-dimethylanilino)-6-[3-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]propyl]pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol
SMILESCc1cc(C)cc(Nc2nccc(-c3ncc(CCCc4cc(-c5ncc(CN6CCC[C@H]6CO)s5)nc(Nc5cc(C)cc(C)c5)n4)s3)n2)c1
InChIInChI=1S/C39H43N9OS2/c1-24-13-25(2)16-29(15-24)44-38-40-11-10-34(46-38)36-41-20-32(50-36)9-5-7-28-19-35(47-39(43-28)45-30-17-26(3)14-27(4)18-30)37-42-21-33(51-37)22-48-12-6-8-31(48)23-49/h10-11,13-21,31,49H,5-9,12,22-23H2,1-4H3,(H,40,44,46)(H,43,45,47)/t31-/m0/s1
InChIKeyOPHRATMYRBXXMT-HKBQPEDESA-N
MW717.97 g/mol
LogP8.37
Rot. Bonds13

About [(2S)-1-[[2-[2-(3,5-dimethylanilino)-6-[3-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]propyl]pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol

[(2S)-1-[[2-[2-(3,5-dimethylanilino)-6-[3-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]propyl]pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol (PubChem CID 142948266) has the molecular formula C39H43N9OS2 and a molecular weight of 717.97 g/mol. Its IUPAC name is [(2S)-1-[[2-[2-(3,5-dimethylanilino)-6-[3-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]propyl]pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[[2-[2-(3,5-dimethylanilino)-6-[3-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]propyl]pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol
PubChem CID142948266
Molecular FormulaC39H43N9OS2
Molecular Weight717.97 g/mol
Exact Mass717.30
IUPAC Name[(2S)-1-[[2-[2-(3,5-dimethylanilino)-6-[3-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]propyl]pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol
SMILESCc1cc(C)cc(Nc2nccc(-c3ncc(CCCc4cc(-c5ncc(CN6CCC[C@H]6CO)s5)nc(Nc5cc(C)cc(C)c5)n4)s3)n2)c1
InChIInChI=1S/C39H43N9OS2/c1-24-13-25(2)16-29(15-24)44-38-40-11-10-34(46-38)36-41-20-32(50-36)9-5-7-28-19-35(47-39(43-28)45-30-17-26(3)14-27(4)18-30)37-42-21-33(51-37)22-48-12-6-8-31(48)23-49/h10-11,13-21,31,49H,5-9,12,22-23H2,1-4H3,(H,40,44,46)(H,43,45,47)/t31-/m0/s1
InChIKeyOPHRATMYRBXXMT-HKBQPEDESA-N
XLogP8.37
TPSA124.87 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500717.97
LogP ≤ 58.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze [(2S)-1-[[2-[2-(3,5-dimethylanilino)-6-[3-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]propyl]pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol with MolForge

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Related Compounds

(2-(2-(3,5-Dimethylphenylamino)pyrimidin-4-yl)thiazol-5-yl)methanol
CID 11324412
2-(2-(2-(3,5-Dimethylphenylamino)pyrimidin-4-yl)-4-methylthiazol-5-yl)ethanol
CID 44593470
1-(2-Hydroxyethyl)-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]pyrrolidin-3-ol
CID 67248145
1-(2-Fluorophenyl)-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol
CID 67249106
3-Methyl-1-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]pyrrolidin-3-ol
CID 67257602
4-[[5-[3-Methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]thiolan-3-ol
CID 67258136
2-[4-[[5-[3-Methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]morpholin-2-yl]ethanol
CID 67260797
2-[[5-[3-Methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]ethanol
CID 67429962
1-(3-Fluorophenyl)-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol
CID 67430322
1-(2-Methylphenyl)-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol
CID 67431141
(2R,3R)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]butane-1,3-diol
CID 67431677
2-[(1,1-Dioxothiolan-3-yl)-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]amino]ethanol
CID 67431829

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[2-[2-(3,5-dimethylanilino)-6-[3-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]propyl]pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[[2-[2-(3,5-dimethylanilino)-6-[3-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]propyl]pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol (CID 142948266) is [(2S)-1-[[2-[2-(3,5-dimethylanilino)-6-[3-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]propyl]pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[[2-[2-(3,5-dimethylanilino)-6-[3-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]propyl]pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[[2-[2-(3,5-dimethylanilino)-6-[3-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]propyl]pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol is Cc1cc(C)cc(Nc2nccc(-c3ncc(CCCc4cc(-c5ncc(CN6CCC[C@H]6CO)s5)nc(Nc5cc(C)cc(C)c5)n4)s3)n2)c1.
What is the InChIKey of [(2S)-1-[[2-[2-(3,5-dimethylanilino)-6-[3-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]propyl]pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol?
The InChIKey is OPHRATMYRBXXMT-HKBQPEDESA-N. The full InChI is InChI=1S/C39H43N9OS2/c1-24-13-25(2)16-29(15-24)44-38-40-11-10-34(46-38)36-41-20-32(50-36)9-5-7-28-19-35(47-39(43-28)45-30-17-26(3)14-27(4)18-30)37-42-21-33(51-37)22-48-12-6-8-31(48)23-49/h10-11,13-21,31,49H,5-9,12,22-23H2,1-4H3,(H,40,44,46)(H,43,45,47)/t31-/m0/s1.
What are the key properties of [(2S)-1-[[2-[2-(3,5-dimethylanilino)-6-[3-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]propyl]pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol?
[(2S)-1-[[2-[2-(3,5-dimethylanilino)-6-[3-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]propyl]pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol has a molecular weight of 717.97 g/mol, XLogP of 8.37, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[2-[2-(3,5-dimethylanilino)-6-[3-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-5-yl]propyl]pyrimidin-4-yl]-1,3-thiazol-5-yl]methyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 142948266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).