6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[2-(1H-imidazol-5-yl)ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[3-(1-methylimidazol-2-yl)propyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[2-(4-nitroimidazol-1-yl)ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6R)-6-[3-(oxan-4-yl)propyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

C137H159Cl4F4N27O7 — CID 158140079

About 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[2-(1H-imidazol-5-yl)ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[3-(1-methylimidazol-2-yl)propyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[2-(4-nitroimidazol-1-yl)ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6R)-6-[3-(oxan-4-yl)propyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[2-(1H-imidazol-5-yl)ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[3-(1-methylimidazol-2-yl)propyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[2-(4-nitroimidazol-1-yl)ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6R)-6-[3-(oxan-4-yl)propyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 158140079) has the molecular formula C137H159Cl4F4N27O7 and a molecular weight of 2513.76 g/mol. Its IUPAC name is 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[2-(1H-imidazol-5-yl)ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[3-(1-methylimidazol-2-yl)propyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[2-(4-nitroimidazol-1-yl)ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6R)-6-[3-(oxan-4-yl)propyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[2-(1H-imidazol-5-yl)ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[3-(1-methylimidazol-2-yl)propyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[2-(4-nitroimidazol-1-yl)ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6R)-6-[3-(oxan-4-yl)propyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
• PubChem CID: 158140079
• Molecular Formula: C137H159Cl4F4N27O7
• Molecular Weight: 2513.76 g/mol
• Exact Mass: 2510.16
• IUPAC Name: 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[2-(1H-imidazol-5-yl)ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[3-(1-methylimidazol-2-yl)propyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[2-(4-nitroimidazol-1-yl)ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6R)-6-[3-(oxan-4-yl)propyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
• SMILES: C[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc([C@@H]5CCC[C@@H](CCCC6CCOCC6)N5)cc4)c(=O)nc3[nH]2)c1.C[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc([C@@H]5CCC[C@@H](CCCc6nccn6C)N5)cc4)c(=O)nc3[nH]2)c1.C[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc([C@@H]5CCC[C@@H](CCc6cnc[nH]6)N5)cc4)c(=O)nc3[nH]2)c1.C[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc([C@@H]5CCC[C@@H](CCn6cnc([N+](=O)[O-])c6)N5)cc4)c(=O)nc3[nH]2)c1
• InChI: InChI=1S/C36H45ClFN5O2.C35H41ClFN7O.C33H36ClFN8O3.C33H37ClFN7O/c1-23(39)5-2-7-25-19-30(34(38)31(37)20-25)33-21-27-22-43(36(44)42-35(27)41-33)29-13-11-26(12-14-29)32-10-4-9-28(40-32)8-3-6-24-15-17-45-18-16-24;1-22(38)6-3-7-23-18-28(33(37)29(36)19-23)31-20-25-21-44(35(45)42-34(25)41-31)27-14-12-24(13-15-27)30-10-4-8-26(40-30)9-5-11-32-39-16-17-43(32)2;1-20(36)4-2-5-21-14-26(31(35)27(34)15-21)29-16-23-17-42(33(44)40-32(23)39-29)25-10-8-22(9-11-25)28-7-3-6-24(38-28)12-13-41-18-30(37-19-41)43(45)46;1-20(36)4-2-5-21-14-27(31(35)28(34)15-21)30-16-23-18-42(33(43)41-32(23)40-30)26-12-8-22(9-13-26)29-7-3-6-24(39-29)10-11-25-17-37-19-38-25/h11-14,19-24,28,32,40H,2-10,15-18,39H2,1H3,(H,41,42,44);12-22,26,30,40H,3-11,38H2,1-2H3,(H,41,42,45);8-11,14-20,24,28,38H,2-7,12-13,36H2,1H3,(H,39,40,44);8-9,12-20,24,29,39H,2-7,10-11,36H2,1H3,(H,37,38)(H,40,41,43)/t23-,28+,32-;22-,26-,30-;20-,24-,28-;20-,24-,29-/m0000/s1
• InChIKey: FTVCDNJIVYZNLW-HXFLEFSQSA-N
• XLogP: 27.01
• TPSA: 471.61 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 28
• Rotatable Bonds: 43
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2513.76
LogP ≤ 5	27.01
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[2-(1H-imidazol-5-yl)ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[3-(1-methylimidazol-2-yl)propyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[2-(4-nitroimidazol-1-yl)ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6R)-6-[3-(oxan-4-yl)propyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[2-(1H-imidazol-5-yl)ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[3-(1-methylimidazol-2-yl)propyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[2-(4-nitroimidazol-1-yl)ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6R)-6-[3-(oxan-4-yl)propyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (CID 158140079) is 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[2-(1H-imidazol-5-yl)ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[3-(1-methylimidazol-2-yl)propyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[2-(4-nitroimidazol-1-yl)ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6R)-6-[3-(oxan-4-yl)propyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[2-(1H-imidazol-5-yl)ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[3-(1-methylimidazol-2-yl)propyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[2-(4-nitroimidazol-1-yl)ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6R)-6-[3-(oxan-4-yl)propyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?

The canonical SMILES for 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[2-(1H-imidazol-5-yl)ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[3-(1-methylimidazol-2-yl)propyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[2-(4-nitroimidazol-1-yl)ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6R)-6-[3-(oxan-4-yl)propyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is C[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc([C@@H]5CCC[C@@H](CCCC6CCOCC6)N5)cc4)c(=O)nc3[nH]2)c1.C[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc([C@@H]5CCC[C@@H](CCCc6nccn6C)N5)cc4)c(=O)nc3[nH]2)c1.C[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc([C@@H]5CCC[C@@H](CCc6cnc[nH]6)N5)cc4)c(=O)nc3[nH]2)c1.C[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc([C@@H]5CCC[C@@H](CCn6cnc([N+](=O)[O-])c6)N5)cc4)c(=O)nc3[nH]2)c1.

What is the InChIKey of 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[2-(1H-imidazol-5-yl)ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[3-(1-methylimidazol-2-yl)propyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[2-(4-nitroimidazol-1-yl)ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6R)-6-[3-(oxan-4-yl)propyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?

The InChIKey is FTVCDNJIVYZNLW-HXFLEFSQSA-N. The full InChI is InChI=1S/C36H45ClFN5O2.C35H41ClFN7O.C33H36ClFN8O3.C33H37ClFN7O/c1-23(39)5-2-7-25-19-30(34(38)31(37)20-25)33-21-27-22-43(36(44)42-35(27)41-33)29-13-11-26(12-14-29)32-10-4-9-28(40-32)8-3-6-24-15-17-45-18-16-24;1-22(38)6-3-7-23-18-28(33(37)29(36)19-23)31-20-25-21-44(35(45)42-34(25)41-31)27-14-12-24(13-15-27)30-10-4-8-26(40-30)9-5-11-32-39-16-17-43(32)2;1-20(36)4-2-5-21-14-26(31(35)27(34)15-21)29-16-23-17-42(33(44)40-32(23)39-29)25-10-8-22(9-11-25)28-7-3-6-24(38-28)12-13-41-18-30(37-19-41)43(45)46;1-20(36)4-2-5-21-14-27(31(35)28(34)15-21)30-16-23-18-42(33(43)41-32(23)40-30)26-12-8-22(9-13-26)29-7-3-6-24(39-29)10-11-25-17-37-19-38-25/h11-14,19-24,28,32,40H,2-10,15-18,39H2,1H3,(H,41,42,44);12-22,26,30,40H,3-11,38H2,1-2H3,(H,41,42,45);8-11,14-20,24,28,38H,2-7,12-13,36H2,1H3,(H,39,40,44);8-9,12-20,24,29,39H,2-7,10-11,36H2,1H3,(H,37,38)(H,40,41,43)/t23-,28+,32-;22-,26-,30-;20-,24-,28-;20-,24-,29-/m0000/s1.

What are the key properties of 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[2-(1H-imidazol-5-yl)ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[3-(1-methylimidazol-2-yl)propyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[2-(4-nitroimidazol-1-yl)ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6R)-6-[3-(oxan-4-yl)propyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?

6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[2-(1H-imidazol-5-yl)ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[3-(1-methylimidazol-2-yl)propyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[2-(4-nitroimidazol-1-yl)ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6R)-6-[3-(oxan-4-yl)propyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 2513.76 g/mol, XLogP of 27.01, 43 rotatable bonds, 13 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[2-(1H-imidazol-5-yl)ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[3-(1-methylimidazol-2-yl)propyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[2-(4-nitroimidazol-1-yl)ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6R)-6-[3-(oxan-4-yl)propyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 158140079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).