4-[[1-[[4-[2-[3-[4-[4-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-8-oxa-2,3,11-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-5-yl]phenyl]-5-fluorophenyl]-1-methyl-5-phenylimidazol-4-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile

C65H56FN15O — CID 177136730

About 4-[[1-[[4-[2-[3-[4-[4-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-8-oxa-2,3,11-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-5-yl]phenyl]-5-fluorophenyl]-1-methyl-5-phenylimidazol-4-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile

4-[[1-[[4-[2-[3-[4-[4-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-8-oxa-2,3,11-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-5-yl]phenyl]-5-fluorophenyl]-1-methyl-5-phenylimidazol-4-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile (PubChem CID 177136730) has the molecular formula C65H56FN15O and a molecular weight of 1082.27 g/mol. Its IUPAC name is 4-[[1-[[4-[2-[3-[4-[4-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-8-oxa-2,3,11-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-5-yl]phenyl]-5-fluorophenyl]-1-methyl-5-phenylimidazol-4-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[[1-[[4-[2-[3-[4-[4-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-8-oxa-2,3,11-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-5-yl]phenyl]-5-fluorophenyl]-1-methyl-5-phenylimidazol-4-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
• PubChem CID: 177136730
• Molecular Formula: C65H56FN15O
• Molecular Weight: 1082.27 g/mol
• Exact Mass: 1081.48
• IUPAC Name: 4-[[1-[[4-[2-[3-[4-[4-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-8-oxa-2,3,11-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-5-yl]phenyl]-5-fluorophenyl]-1-methyl-5-phenylimidazol-4-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
• SMILES: Cn1c(-c2cc(F)cc(-c3ccc(-c4c(-c5ccc(CN6CCC(Nc7ccnc(C#N)n7)CC6)cc5)nn5c4COc4cnccc4-5)cc3)c2)nc(-c2ccc(CN3CCC(Nc4ccnc(C#N)n4)CC3)cc2)c1-c1ccccc1
• InChI: InChI=1S/C65H56FN15O/c1-78-64(48-5-3-2-4-6-48)63(47-13-9-43(10-14-47)40-80-31-24-53(25-32-80)73-58-21-28-71-60(37-68)75-58)76-65(78)50-33-49(34-51(66)35-50)44-15-17-45(18-16-44)61-55-41-82-56-38-69-26-19-54(56)81(55)77-62(61)46-11-7-42(8-12-46)39-79-29-22-52(23-30-79)72-57-20-27-70-59(36-67)74-57/h2-21,26-28,33-35,38,52-53H,22-25,29-32,39-41H2,1H3,(H,70,72,74)(H,71,73,75)
• InChIKey: GZWYOXLQDIOHLX-UHFFFAOYSA-N
• XLogP: 11.51
• TPSA: 187.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1082.27
LogP ≤ 5	11.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[4-[2-[3-[4-[4-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-8-oxa-2,3,11-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-5-yl]phenyl]-5-fluorophenyl]-1-methyl-5-phenylimidazol-4-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?

The IUPAC name of 4-[[1-[[4-[2-[3-[4-[4-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-8-oxa-2,3,11-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-5-yl]phenyl]-5-fluorophenyl]-1-methyl-5-phenylimidazol-4-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile (CID 177136730) is 4-[[1-[[4-[2-[3-[4-[4-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-8-oxa-2,3,11-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-5-yl]phenyl]-5-fluorophenyl]-1-methyl-5-phenylimidazol-4-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile.

What is the SMILES notation for 4-[[1-[[4-[2-[3-[4-[4-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-8-oxa-2,3,11-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-5-yl]phenyl]-5-fluorophenyl]-1-methyl-5-phenylimidazol-4-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?

The canonical SMILES for 4-[[1-[[4-[2-[3-[4-[4-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-8-oxa-2,3,11-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-5-yl]phenyl]-5-fluorophenyl]-1-methyl-5-phenylimidazol-4-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile is Cn1c(-c2cc(F)cc(-c3ccc(-c4c(-c5ccc(CN6CCC(Nc7ccnc(C#N)n7)CC6)cc5)nn5c4COc4cnccc4-5)cc3)c2)nc(-c2ccc(CN3CCC(Nc4ccnc(C#N)n4)CC3)cc2)c1-c1ccccc1.

What is the InChIKey of 4-[[1-[[4-[2-[3-[4-[4-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-8-oxa-2,3,11-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-5-yl]phenyl]-5-fluorophenyl]-1-methyl-5-phenylimidazol-4-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?

The InChIKey is GZWYOXLQDIOHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H56FN15O/c1-78-64(48-5-3-2-4-6-48)63(47-13-9-43(10-14-47)40-80-31-24-53(25-32-80)73-58-21-28-71-60(37-68)75-58)76-65(78)50-33-49(34-51(66)35-50)44-15-17-45(18-16-44)61-55-41-82-56-38-69-26-19-54(56)81(55)77-62(61)46-11-7-42(8-12-46)39-79-29-22-52(23-30-79)72-57-20-27-70-59(36-67)74-57/h2-21,26-28,33-35,38,52-53H,22-25,29-32,39-41H2,1H3,(H,70,72,74)(H,71,73,75).

What are the key properties of 4-[[1-[[4-[2-[3-[4-[4-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-8-oxa-2,3,11-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-5-yl]phenyl]-5-fluorophenyl]-1-methyl-5-phenylimidazol-4-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?

4-[[1-[[4-[2-[3-[4-[4-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-8-oxa-2,3,11-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-5-yl]phenyl]-5-fluorophenyl]-1-methyl-5-phenylimidazol-4-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile has a molecular weight of 1082.27 g/mol, XLogP of 11.51, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[[4-[2-[3-[4-[4-[4-[[4-[(2-cyanopyrimidin-4-yl)amino]piperidin-1-yl]methyl]phenyl]-8-oxa-2,3,11-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-5-yl]phenyl]-5-fluorophenyl]-1-methyl-5-phenylimidazol-4-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile is sourced from PubChem (CID 177136730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).