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

C26H32N8O4 — CID 137363798

IUPAC[(2S)-1-[1-cyclobutyl-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(C5CCC5)c4n3)c2)cc(OC)c1OC
InChIInChI=1S/C26H32N8O4/c1-36-20-10-18(11-21(37-2)23(20)38-3)32-13-22(27-15-32)29-26-30-24(33-9-5-8-17(33)14-35)19-12-28-34(25(19)31-26)16-6-4-7-16/h10-13,15-17,35H,4-9,14H2,1-3H3,(H,29,30,31)/t17-/m0/s1
InChIKeyQNISGWLNRJXUAJ-KRWDZBQOSA-N
MW520.59 g/mol
LogP3.47
Rot. Bonds9

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

[(2S)-1-[1-cyclobutyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 137363798) has the molecular formula C26H32N8O4 and a molecular weight of 520.59 g/mol. Its IUPAC name is [(2S)-1-[1-cyclobutyl-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-cyclobutyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
PubChem CID137363798
Molecular FormulaC26H32N8O4
Molecular Weight520.59 g/mol
Exact Mass520.25
IUPAC Name[(2S)-1-[1-cyclobutyl-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(C5CCC5)c4n3)c2)cc(OC)c1OC
InChIInChI=1S/C26H32N8O4/c1-36-20-10-18(11-21(37-2)23(20)38-3)32-13-22(27-15-32)29-26-30-24(33-9-5-8-17(33)14-35)19-12-28-34(25(19)31-26)16-6-4-7-16/h10-13,15-17,35H,4-9,14H2,1-3H3,(H,29,30,31)/t17-/m0/s1
InChIKeyQNISGWLNRJXUAJ-KRWDZBQOSA-N
XLogP3.47
TPSA124.61 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.59
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [(2S)-1-[1-cyclobutyl-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
TBK1/IKKepsilon-IN-4
CID 121230617
7-(4-methoxypyridin-3-yl)-N-(3,4,5-trimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 44410141
[(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-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 49786477
1-cyclopentyl-6-methoxy-N-(3,4,5-trimethoxyphenyl)pyrazolo[5,4-b]pyridin-3-amine
CID 162664603

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[1-cyclobutyl-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-cyclobutyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (CID 137363798) is [(2S)-1-[1-cyclobutyl-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-cyclobutyl-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-cyclobutyl-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(C5CCC5)c4n3)c2)cc(OC)c1OC.
What is the InChIKey of [(2S)-1-[1-cyclobutyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The InChIKey is QNISGWLNRJXUAJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H32N8O4/c1-36-20-10-18(11-21(37-2)23(20)38-3)32-13-22(27-15-32)29-26-30-24(33-9-5-8-17(33)14-35)19-12-28-34(25(19)31-26)16-6-4-7-16/h10-13,15-17,35H,4-9,14H2,1-3H3,(H,29,30,31)/t17-/m0/s1.
What are the key properties of [(2S)-1-[1-cyclobutyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[1-cyclobutyl-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 520.59 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[1-cyclobutyl-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 137363798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).