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

C28H36N8O5 — CID 142498529

IUPAC4-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nc4c3cnn4C3CCC(O)CC3)c2)cc(OC)c1OC
InChIInChI=1S/C28H36N8O5/c1-39-22-11-19(12-23(40-2)25(22)41-3)34-14-24(29-16-34)31-26-21-13-30-36(17-6-8-20(38)9-7-17)27(21)33-28(32-26)35-10-4-5-18(35)15-37/h11-14,16-18,20,37-38H,4-10,15H2,1-3H3,(H,31,32,33)/t17?,18-,20?/m0/s1
InChIKeyBUNZUVJZJLHVPJ-FDYSRKEFSA-N
MW564.65 g/mol
LogP3.22
Rot. Bonds9

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

4-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol (PubChem CID 142498529) has the molecular formula C28H36N8O5 and a molecular weight of 564.65 g/mol. Its IUPAC name is 4-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
PubChem CID142498529
Molecular FormulaC28H36N8O5
Molecular Weight564.65 g/mol
Exact Mass564.28
IUPAC Name4-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nc4c3cnn4C3CCC(O)CC3)c2)cc(OC)c1OC
InChIInChI=1S/C28H36N8O5/c1-39-22-11-19(12-23(40-2)25(22)41-3)34-14-24(29-16-34)31-26-21-13-30-36(17-6-8-20(38)9-7-17)27(21)33-28(32-26)35-10-4-5-18(35)15-37/h11-14,16-18,20,37-38H,4-10,15H2,1-3H3,(H,31,32,33)/t17?,18-,20?/m0/s1
InChIKeyBUNZUVJZJLHVPJ-FDYSRKEFSA-N
XLogP3.22
TPSA144.84 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.65
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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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-(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
(2-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl)methanol
CID 44411305
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
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
(S)-(1-(7-fluoro-2-((1-(3,4,5-trimethoxyphenyl)-1H-imidazol-4-yl)amino)quinazolin-4-yl)pyrrolidin-2-yl)methanol
CID 137363034

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?
The IUPAC name of 4-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol (CID 142498529) is 4-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nc4c3cnn4C3CCC(O)CC3)c2)cc(OC)c1OC.
What is the InChIKey of 4-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?
The InChIKey is BUNZUVJZJLHVPJ-FDYSRKEFSA-N. The full InChI is InChI=1S/C28H36N8O5/c1-39-22-11-19(12-23(40-2)25(22)41-3)34-14-24(29-16-34)31-26-21-13-30-36(17-6-8-20(38)9-7-17)27(21)33-28(32-26)35-10-4-5-18(35)15-37/h11-14,16-18,20,37-38H,4-10,15H2,1-3H3,(H,31,32,33)/t17?,18-,20?/m0/s1.
What are the key properties of 4-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?
4-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol has a molecular weight of 564.65 g/mol, XLogP of 3.22, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 142498529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).