[(2S)-1-[1-(oxan-2-yl)-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol

C27H34N8O5 — CID 148690224

IUPAC[(2S)-1-[1-(oxan-2-yl)-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4cnn(C5CCCCO5)c4n3)c2)cc(OC)c1OC
InChIInChI=1S/C27H34N8O5/c1-37-20-11-18(12-21(38-2)24(20)39-3)33-14-22(28-16-33)30-27-31-25(34-9-6-7-17(34)15-36)19-13-29-35(26(19)32-27)23-8-4-5-10-40-23/h11-14,16-17,23,36H,4-10,15H2,1-3H3,(H,30,31,32)/t17-,23?/m0/s1
InChIKeyNTIBQJXIRFHOGZ-NVHKAFQKSA-N
MW550.62 g/mol
LogP3.44
Rot. Bonds9

About [(2S)-1-[1-(oxan-2-yl)-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[1-(oxan-2-yl)-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 148690224) has the molecular formula C27H34N8O5 and a molecular weight of 550.62 g/mol. Its IUPAC name is [(2S)-1-[1-(oxan-2-yl)-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[1-(oxan-2-yl)-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
PubChem CID148690224
Molecular FormulaC27H34N8O5
Molecular Weight550.62 g/mol
Exact Mass550.27
IUPAC Name[(2S)-1-[1-(oxan-2-yl)-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4cnn(C5CCCCO5)c4n3)c2)cc(OC)c1OC
InChIInChI=1S/C27H34N8O5/c1-37-20-11-18(12-21(38-2)24(20)39-3)33-14-22(28-16-33)30-27-31-25(34-9-6-7-17(34)15-36)19-13-29-35(26(19)32-27)23-8-4-5-10-40-23/h11-14,16-17,23,36H,4-10,15H2,1-3H3,(H,30,31,32)/t17-,23?/m0/s1
InChIKeyNTIBQJXIRFHOGZ-NVHKAFQKSA-N
XLogP3.44
TPSA133.84 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.62
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze [(2S)-1-[1-(oxan-2-yl)-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol with MolForge

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Related Compounds

7-(1H-indol-2-yl)-5-methyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine
CID 135545443
7-(3-(2-(2H-tetrazol-5-yl)ethyl)phenyl)-N-(3,4,5-trimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 11225226
7-(3-(2H-tetrazol-5-yl)phenyl)-N-(3,4,5-trimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 11293706
7-(pyridin-3-yl)-N-(3,4,5-trimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 11948631
7-(3-((2H-tetrazol-5-yl)methyl)phenyl)-N-(3,4,5-trimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 44411411
N-(3,4-Dimethoxy-5-(3-(4-methylpiperazin-1-yl)propoxy)phenyl)-1-(4-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 121230617
7-(4-methoxypyridin-3-yl)-N-(3,4,5-trimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 44410141
7-(4-fluoropyridin-3-yl)-N-(3,4,5-trimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 44410299
[(2S)-4,4-difluoro-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol
CID 142498077
(S)-4-(2-(trifluoromethyl)pyrrolidin-1-yl)-N-(1-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 142498312
[(2S)-1-[1-(3,3-difluorocyclobutyl)-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 153526589
N-(3,4-dimethoxyphenyl)-6-[7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]pyridin-2-amine
CID 176216053

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[1-(oxan-2-yl)-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[1-(oxan-2-yl)-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (CID 148690224) is [(2S)-1-[1-(oxan-2-yl)-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[1-(oxan-2-yl)-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[1-(oxan-2-yl)-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4cnn(C5CCCCO5)c4n3)c2)cc(OC)c1OC.
What is the InChIKey of [(2S)-1-[1-(oxan-2-yl)-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The InChIKey is NTIBQJXIRFHOGZ-NVHKAFQKSA-N. The full InChI is InChI=1S/C27H34N8O5/c1-37-20-11-18(12-21(38-2)24(20)39-3)33-14-22(28-16-33)30-27-31-25(34-9-6-7-17(34)15-36)19-13-29-35(26(19)32-27)23-8-4-5-10-40-23/h11-14,16-17,23,36H,4-10,15H2,1-3H3,(H,30,31,32)/t17-,23?/m0/s1.
What are the key properties of [(2S)-1-[1-(oxan-2-yl)-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[1-(oxan-2-yl)-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol has a molecular weight of 550.62 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[1-(oxan-2-yl)-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 148690224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).