[(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]furo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol

C23H26N6O5 — CID 137363576

IUPAC[(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]furo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4occc4n3)c2)cc(OC)c1OC
InChIInChI=1S/C23H26N6O5/c1-31-17-9-15(10-18(32-2)21(17)33-3)28-11-19(24-13-28)26-23-25-16-6-8-34-20(16)22(27-23)29-7-4-5-14(29)12-30/h6,8-11,13-14,30H,4-5,7,12H2,1-3H3,(H,25,26,27)/t14-/m0/s1
InChIKeyYFUBQCURDOPHHN-AWEZNQCLSA-N
MW466.50 g/mol
LogP3.14
Rot. Bonds8

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

[(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]furo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 137363576) has the molecular formula C23H26N6O5 and a molecular weight of 466.50 g/mol. Its IUPAC name is [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]furo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]furo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
PubChem CID137363576
Molecular FormulaC23H26N6O5
Molecular Weight466.50 g/mol
Exact Mass466.20
IUPAC Name[(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]furo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4occc4n3)c2)cc(OC)c1OC
InChIInChI=1S/C23H26N6O5/c1-31-17-9-15(10-18(32-2)21(17)33-3)28-11-19(24-13-28)26-23-25-16-6-8-34-20(16)22(27-23)29-7-4-5-14(29)12-30/h6,8-11,13-14,30H,4-5,7,12H2,1-3H3,(H,25,26,27)/t14-/m0/s1
InChIKeyYFUBQCURDOPHHN-AWEZNQCLSA-N
XLogP3.14
TPSA119.93 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.50
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

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-[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
[(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
[(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
[(2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol
CID 142498501
(2S)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]furo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
CID 137363515
(2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]furo[3,2-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
CID 142498497
[(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-bis(hydroxymethyl)-5-methoxyphenyl]imidazol-4-yl]amino]quinazolin-5-yl]pyrrolidin-2-yl]methanol
CID 172540681
2-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazoline-7-carbonitrile
CID 137363652
[(2R)-1-[7-(trifluoromethyl)-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol
CID 137363589
[1-[7-propan-2-yloxy-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol
CID 137363638

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]furo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(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) is [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]furo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]furo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]furo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4occc4n3)c2)cc(OC)c1OC.
What is the InChIKey of [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]furo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The InChIKey is YFUBQCURDOPHHN-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H26N6O5/c1-31-17-9-15(10-18(32-2)21(17)33-3)28-11-19(24-13-28)26-23-25-16-6-8-34-20(16)22(27-23)29-7-4-5-14(29)12-30/h6,8-11,13-14,30H,4-5,7,12H2,1-3H3,(H,25,26,27)/t14-/m0/s1.
What are the key properties of [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]furo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]furo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol has a molecular weight of 466.50 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]furo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 137363576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).