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

C29H38N8O4 — CID 142498113

IUPAC[(2S)-1-[1-cyclohexyl-3-methyl-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)c4c(C)nn(C5CCCCC5)c4n3)c2)cc(OC)c1OC
InChIInChI=1S/C29H38N8O4/c1-18-25-27(36-12-8-11-20(36)16-38)32-29(33-28(25)37(34-18)19-9-6-5-7-10-19)31-24-15-35(17-30-24)21-13-22(39-2)26(41-4)23(14-21)40-3/h13-15,17,19-20,38H,5-12,16H2,1-4H3,(H,31,32,33)/t20-/m0/s1
InChIKeyVXTIRNQHEYWHNS-FQEVSTJZSA-N
MW562.68 g/mol
LogP4.56
Rot. Bonds9

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

[(2S)-1-[1-cyclohexyl-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 142498113) has the molecular formula C29H38N8O4 and a molecular weight of 562.68 g/mol. Its IUPAC name is [(2S)-1-[1-cyclohexyl-3-methyl-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-cyclohexyl-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
PubChem CID142498113
Molecular FormulaC29H38N8O4
Molecular Weight562.68 g/mol
Exact Mass562.30
IUPAC Name[(2S)-1-[1-cyclohexyl-3-methyl-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)c4c(C)nn(C5CCCCC5)c4n3)c2)cc(OC)c1OC
InChIInChI=1S/C29H38N8O4/c1-18-25-27(36-12-8-11-20(36)16-38)32-29(33-28(25)37(34-18)19-9-6-5-7-10-19)31-24-15-35(17-30-24)21-13-22(39-2)26(41-4)23(14-21)40-3/h13-15,17,19-20,38H,5-12,16H2,1-4H3,(H,31,32,33)/t20-/m0/s1
InChIKeyVXTIRNQHEYWHNS-FQEVSTJZSA-N
XLogP4.56
TPSA124.61 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.68
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [(2S)-1-[1-cyclohexyl-3-methyl-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

5-methyl-7-phenyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine
CID 9886746
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-(4-fluorophenyl)-5-methyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine
CID 11189040
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
7-(2-methoxyphenyl)-5-methyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine
CID 11304724
1-benzyl-2-(1-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)pyrrolo[3,2-c]pyridin-6-amine
CID 71728637
1-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-3-(3,4,5-trimethoxyphenyl)urea
CID 45274049

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[1-cyclohexyl-3-methyl-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-cyclohexyl-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (CID 142498113) is [(2S)-1-[1-cyclohexyl-3-methyl-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-cyclohexyl-3-methyl-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-cyclohexyl-3-methyl-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)c4c(C)nn(C5CCCCC5)c4n3)c2)cc(OC)c1OC.
What is the InChIKey of [(2S)-1-[1-cyclohexyl-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The InChIKey is VXTIRNQHEYWHNS-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H38N8O4/c1-18-25-27(36-12-8-11-20(36)16-38)32-29(33-28(25)37(34-18)19-9-6-5-7-10-19)31-24-15-35(17-30-24)21-13-22(39-2)26(41-4)23(14-21)40-3/h13-15,17,19-20,38H,5-12,16H2,1-4H3,(H,31,32,33)/t20-/m0/s1.
What are the key properties of [(2S)-1-[1-cyclohexyl-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[1-cyclohexyl-3-methyl-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 562.68 g/mol, XLogP of 4.56, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[1-cyclohexyl-3-methyl-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 142498113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).