[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol

C23H26N6O2S — CID 167622259

IUPAC[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4sccc4n3)c2)cc(C)c1C
InChIInChI=1S/C23H26N6O2S/c1-14-9-17(10-19(31-3)15(14)2)28-11-20(24-13-28)26-23-25-18-6-8-32-21(18)22(27-23)29-7-4-5-16(29)12-30/h6,8-11,13,16,30H,4-5,7,12H2,1-3H3,(H,25,26,27)/t16-/m0/s1
InChIKeyRSIGUZXMRLTZDQ-INIZCTEOSA-N
MW450.57 g/mol
LogP4.21
Rot. Bonds6

About [(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 167622259) has the molecular formula C23H26N6O2S and a molecular weight of 450.57 g/mol. Its IUPAC name is [(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
PubChem CID167622259
Molecular FormulaC23H26N6O2S
Molecular Weight450.57 g/mol
Exact Mass450.18
IUPAC Name[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4sccc4n3)c2)cc(C)c1C
InChIInChI=1S/C23H26N6O2S/c1-14-9-17(10-19(31-3)15(14)2)28-11-20(24-13-28)26-23-25-18-6-8-32-21(18)22(27-23)29-7-4-5-16(29)12-30/h6,8-11,13,16,30H,4-5,7,12H2,1-3H3,(H,25,26,27)/t16-/m0/s1
InChIKeyRSIGUZXMRLTZDQ-INIZCTEOSA-N
XLogP4.21
TPSA88.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 167537526
[(2S)-1-[1-cyclopentyl-6-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 167555058
[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-8-propan-2-yloxyquinazolin-4-yl]pyrrolidin-2-yl]methanol
CID 167707531
[(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]furo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 137363576
[(2R)-1-(2-chloroquinazolin-4-yl)pyrrolidin-2-yl]methanol;2,4-dichloroquinazoline;[(2R)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine
CID 167552049
[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-7-[[3-(trifluoromethoxy)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 167537088
[(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 137363818
[1-[2-(methylamino)thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 112750454
N-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]phenyl]methanesulfonamide
CID 142498586
[(2S)-1-[1-(3-aminocyclobutyl)-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 142498052
[(2S)-1-[2-[[1-(3-methoxy-5-methylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol
CID 137363242
4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-N-[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]-1-(2-methoxyethyl)-3-methylpyrazolo[5,4-d]pyrimidin-6-amine
CID 167704711

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (CID 167622259) is [(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4sccc4n3)c2)cc(C)c1C.
What is the InChIKey of [(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The InChIKey is RSIGUZXMRLTZDQ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H26N6O2S/c1-14-9-17(10-19(31-3)15(14)2)28-11-20(24-13-28)26-23-25-18-6-8-32-21(18)22(27-23)29-7-4-5-16(29)12-30/h6,8-11,13,16,30H,4-5,7,12H2,1-3H3,(H,25,26,27)/t16-/m0/s1.
What are the key properties of [(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol has a molecular weight of 450.57 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 167622259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).