6-chloro-1-(cyclohexylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(cyclohexylmethyl)-6-(3,3-difluoroazetidin-1-yl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3,3-difluoroazetidine;hydrochloride

C54H66Cl2F4N16O6 — CID 167614669

About 6-chloro-1-(cyclohexylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(cyclohexylmethyl)-6-(3,3-difluoroazetidin-1-yl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3,3-difluoroazetidine;hydrochloride

6-chloro-1-(cyclohexylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(cyclohexylmethyl)-6-(3,3-difluoroazetidin-1-yl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3,3-difluoroazetidine;hydrochloride (PubChem CID 167614669) has the molecular formula C54H66Cl2F4N16O6 and a molecular weight of 1182.13 g/mol. Its IUPAC name is 6-chloro-1-(cyclohexylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(cyclohexylmethyl)-6-(3,3-difluoroazetidin-1-yl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3,3-difluoroazetidine;hydrochloride.

Molecular Properties

• Compound Name: 6-chloro-1-(cyclohexylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(cyclohexylmethyl)-6-(3,3-difluoroazetidin-1-yl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3,3-difluoroazetidine;hydrochloride
• PubChem CID: 167614669
• Molecular Formula: C54H66Cl2F4N16O6
• Molecular Weight: 1182.13 g/mol
• Exact Mass: 1180.47
• IUPAC Name: 6-chloro-1-(cyclohexylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(cyclohexylmethyl)-6-(3,3-difluoroazetidin-1-yl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3,3-difluoroazetidine;hydrochloride
• SMILES: COc1cc(-n2cnc(Nc3nc(Cl)nc4c3cnn4CC3CCCCC3)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CC(F)(F)C4)nc4c3cnn4CC3CCCCC3)c2)cc(OC)c1OC.Cl.FC1(F)CNC1
• InChI: InChI=1S/C27H32F2N8O3.C24H28ClN7O3.C3H5F2N.ClH/c1-38-20-9-18(10-21(39-2)23(20)40-3)35-13-22(30-16-35)32-24-19-11-31-37(12-17-7-5-4-6-8-17)25(19)34-26(33-24)36-14-27(28,29)15-36;1-33-18-9-16(10-19(34-2)21(18)35-3)31-13-20(26-14-31)28-22-17-11-27-32(23(17)30-24(25)29-22)12-15-7-5-4-6-8-15;4-3(5)1-6-2-3;/h9-11,13,16-17H,4-8,12,14-15H2,1-3H3,(H,32,33,34);9-11,13-15H,4-8,12H2,1-3H3,(H,28,29,30);6H,1-2H2;1H
• InChIKey: XWHPWYTVHLWBPG-UHFFFAOYSA-N
• XLogP: 10.48
• TPSA: 217.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1182.13
LogP ≤ 5	10.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(cyclohexylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(cyclohexylmethyl)-6-(3,3-difluoroazetidin-1-yl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3,3-difluoroazetidine;hydrochloride?

The IUPAC name of 6-chloro-1-(cyclohexylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(cyclohexylmethyl)-6-(3,3-difluoroazetidin-1-yl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3,3-difluoroazetidine;hydrochloride (CID 167614669) is 6-chloro-1-(cyclohexylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(cyclohexylmethyl)-6-(3,3-difluoroazetidin-1-yl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3,3-difluoroazetidine;hydrochloride.

What is the SMILES notation for 6-chloro-1-(cyclohexylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(cyclohexylmethyl)-6-(3,3-difluoroazetidin-1-yl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3,3-difluoroazetidine;hydrochloride?

The canonical SMILES for 6-chloro-1-(cyclohexylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(cyclohexylmethyl)-6-(3,3-difluoroazetidin-1-yl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3,3-difluoroazetidine;hydrochloride is COc1cc(-n2cnc(Nc3nc(Cl)nc4c3cnn4CC3CCCCC3)c2)cc(OC)c1OC.COc1cc(-n2cnc(Nc3nc(N4CC(F)(F)C4)nc4c3cnn4CC3CCCCC3)c2)cc(OC)c1OC.Cl.FC1(F)CNC1.

What is the InChIKey of 6-chloro-1-(cyclohexylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(cyclohexylmethyl)-6-(3,3-difluoroazetidin-1-yl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3,3-difluoroazetidine;hydrochloride?

The InChIKey is XWHPWYTVHLWBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N8O3.C24H28ClN7O3.C3H5F2N.ClH/c1-38-20-9-18(10-21(39-2)23(20)40-3)35-13-22(30-16-35)32-24-19-11-31-37(12-17-7-5-4-6-8-17)25(19)34-26(33-24)36-14-27(28,29)15-36;1-33-18-9-16(10-19(34-2)21(18)35-3)31-13-20(26-14-31)28-22-17-11-27-32(23(17)30-24(25)29-22)12-15-7-5-4-6-8-15;4-3(5)1-6-2-3;/h9-11,13,16-17H,4-8,12,14-15H2,1-3H3,(H,32,33,34);9-11,13-15H,4-8,12H2,1-3H3,(H,28,29,30);6H,1-2H2;1H.

What are the key properties of 6-chloro-1-(cyclohexylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(cyclohexylmethyl)-6-(3,3-difluoroazetidin-1-yl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3,3-difluoroazetidine;hydrochloride?

6-chloro-1-(cyclohexylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(cyclohexylmethyl)-6-(3,3-difluoroazetidin-1-yl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3,3-difluoroazetidine;hydrochloride has a molecular weight of 1182.13 g/mol, XLogP of 10.48, 17 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-(cyclohexylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(cyclohexylmethyl)-6-(3,3-difluoroazetidin-1-yl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine;3,3-difluoroazetidine;hydrochloride is sourced from PubChem (CID 167614669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).