4-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol;4-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine

C48H57ClN12O6 — CID 167568262

About 4-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol;4-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine

4-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol;4-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine (PubChem CID 167568262) has the molecular formula C48H57ClN12O6 and a molecular weight of 933.51 g/mol. Its IUPAC name is 4-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol;4-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine.

Molecular Properties

• Compound Name: 4-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol;4-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine
• PubChem CID: 167568262
• Molecular Formula: C48H57ClN12O6
• Molecular Weight: 933.51 g/mol
• Exact Mass: 932.42
• IUPAC Name: 4-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol;4-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine
• SMILES: COc1cc(-n2cnc(N)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3ncc4ccn(C5CCC(O)CC5)c4n3)c2)cc(C)c1C.OC1CCC(n2ccc3cnc(Cl)nc32)CC1
• InChI: InChI=1S/C24H28N6O2.C12H14ClN3O.C12H15N3O3/c1-15-10-19(11-21(32-3)16(15)2)29-13-22(26-14-29)27-24-25-12-17-8-9-30(23(17)28-24)18-4-6-20(31)7-5-18;13-12-14-7-8-5-6-16(11(8)15-12)9-1-3-10(17)4-2-9;1-16-9-4-8(15-6-11(13)14-7-15)5-10(17-2)12(9)18-3/h8-14,18,20,31H,4-7H2,1-3H3,(H,25,27,28);5-7,9-10,17H,1-4H2;4-7H,13H2,1-3H3
• InChIKey: FOHHBMOUBJMFIC-UHFFFAOYSA-N
• XLogP: 8.50
• TPSA: 212.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	933.51
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol;4-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine?

The IUPAC name of 4-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol;4-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine (CID 167568262) is 4-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol;4-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine.

What is the SMILES notation for 4-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol;4-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine?

The canonical SMILES for 4-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol;4-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine is COc1cc(-n2cnc(N)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3ncc4ccn(C5CCC(O)CC5)c4n3)c2)cc(C)c1C.OC1CCC(n2ccc3cnc(Cl)nc32)CC1.

What is the InChIKey of 4-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol;4-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine?

The InChIKey is FOHHBMOUBJMFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2.C12H14ClN3O.C12H15N3O3/c1-15-10-19(11-21(32-3)16(15)2)29-13-22(26-14-29)27-24-25-12-17-8-9-30(23(17)28-24)18-4-6-20(31)7-5-18;13-12-14-7-8-5-6-16(11(8)15-12)9-1-3-10(17)4-2-9;1-16-9-4-8(15-6-11(13)14-7-15)5-10(17-2)12(9)18-3/h8-14,18,20,31H,4-7H2,1-3H3,(H,25,27,28);5-7,9-10,17H,1-4H2;4-7H,13H2,1-3H3.

What are the key properties of 4-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol;4-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine?

4-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol;4-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine has a molecular weight of 933.51 g/mol, XLogP of 8.50, 10 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexan-1-ol;4-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine is sourced from PubChem (CID 167568262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).