6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-[(2S,6S)-6-[2-[(4,5-dimethyl-1H-imidazol-2-yl)amino]ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

C36H42F4N8O2 — CID 122541057

About 6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-[(2S,6S)-6-[2-[(4,5-dimethyl-1H-imidazol-2-yl)amino]ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-[(2S,6S)-6-[2-[(4,5-dimethyl-1H-imidazol-2-yl)amino]ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 122541057) has the molecular formula C36H42F4N8O2 and a molecular weight of 694.78 g/mol. Its IUPAC name is 6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-[(2S,6S)-6-[2-[(4,5-dimethyl-1H-imidazol-2-yl)amino]ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-[(2S,6S)-6-[2-[(4,5-dimethyl-1H-imidazol-2-yl)amino]ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
• PubChem CID: 122541057
• Molecular Formula: C36H42F4N8O2
• Molecular Weight: 694.78 g/mol
• Exact Mass: 694.34
• IUPAC Name: 6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-[(2S,6S)-6-[2-[(4,5-dimethyl-1H-imidazol-2-yl)amino]ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
• SMILES: Cc1nc(NCC[C@@H]2CCC[C@@H](c3ccc(-n4cc5cc(-c6cc(CCC[C@H](C)N)cc(OC(F)(F)F)c6F)[nH]c5nc4=O)cc3)N2)[nH]c1C
• InChI: InChI=1S/C36H42F4N8O2/c1-20(41)6-4-7-23-16-28(32(37)31(17-23)50-36(38,39)40)30-18-25-19-48(35(49)47-33(25)46-30)27-12-10-24(11-13-27)29-9-5-8-26(45-29)14-15-42-34-43-21(2)22(3)44-34/h10-13,16-20,26,29,45H,4-9,14-15,41H2,1-3H3,(H2,42,43,44)(H,46,47,49)/t20-,26-,29-/m0/s1
• InChIKey: HOUMMJWQJFHXHZ-XRQHJSPUSA-N
• XLogP: 7.11
• TPSA: 138.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.78
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-[(2S,6S)-6-[2-[(4,5-dimethyl-1H-imidazol-2-yl)amino]ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-[(2S,6S)-6-[2-[(4,5-dimethyl-1H-imidazol-2-yl)amino]ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (CID 122541057) is 6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-[(2S,6S)-6-[2-[(4,5-dimethyl-1H-imidazol-2-yl)amino]ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-[(2S,6S)-6-[2-[(4,5-dimethyl-1H-imidazol-2-yl)amino]ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?

The canonical SMILES for 6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-[(2S,6S)-6-[2-[(4,5-dimethyl-1H-imidazol-2-yl)amino]ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is Cc1nc(NCC[C@@H]2CCC[C@@H](c3ccc(-n4cc5cc(-c6cc(CCC[C@H](C)N)cc(OC(F)(F)F)c6F)[nH]c5nc4=O)cc3)N2)[nH]c1C.

What is the InChIKey of 6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-[(2S,6S)-6-[2-[(4,5-dimethyl-1H-imidazol-2-yl)amino]ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?

The InChIKey is HOUMMJWQJFHXHZ-XRQHJSPUSA-N. The full InChI is InChI=1S/C36H42F4N8O2/c1-20(41)6-4-7-23-16-28(32(37)31(17-23)50-36(38,39)40)30-18-25-19-48(35(49)47-33(25)46-30)27-12-10-24(11-13-27)29-9-5-8-26(45-29)14-15-42-34-43-21(2)22(3)44-34/h10-13,16-20,26,29,45H,4-9,14-15,41H2,1-3H3,(H2,42,43,44)(H,46,47,49)/t20-,26-,29-/m0/s1.

What are the key properties of 6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-[(2S,6S)-6-[2-[(4,5-dimethyl-1H-imidazol-2-yl)amino]ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?

6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-[(2S,6S)-6-[2-[(4,5-dimethyl-1H-imidazol-2-yl)amino]ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 694.78 g/mol, XLogP of 7.11, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-[(2S,6S)-6-[2-[(4,5-dimethyl-1H-imidazol-2-yl)amino]ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 122541057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).