(3S)-3-[5-[4-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]azetidin-1-yl]butyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C46H57F3N10O4 — CID 166023852

About (3S)-3-[5-[4-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]azetidin-1-yl]butyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

(3S)-3-[5-[4-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]azetidin-1-yl]butyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 166023852) has the molecular formula C46H57F3N10O4 and a molecular weight of 871.02 g/mol. Its IUPAC name is (3S)-3-[5-[4-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]azetidin-1-yl]butyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[5-[4-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]azetidin-1-yl]butyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 166023852
• Molecular Formula: C46H57F3N10O4
• Molecular Weight: 871.02 g/mol
• Exact Mass: 870.45
• IUPAC Name: (3S)-3-[5-[4-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]azetidin-1-yl]butyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cn1c(=O)n([C@H]2CCC(=O)NC2=O)c2ccc(CCCCN3CC(N4CCN(Cc5ccc(-c6cn(C7CCC(O)CC7)c7nc(NCCC(F)(F)F)ncc67)cc5)CC4)C3)cc21
• InChI: InChI=1S/C46H57F3N10O4/c1-54-40-24-30(7-14-38(40)59(45(54)63)39-15-16-41(61)52-43(39)62)4-2-3-19-56-27-34(28-56)57-22-20-55(21-23-57)26-31-5-8-32(9-6-31)37-29-58(33-10-12-35(60)13-11-33)42-36(37)25-51-44(53-42)50-18-17-46(47,48)49/h5-9,14,24-25,29,33-35,39,60H,2-4,10-13,15-23,26-28H2,1H3,(H,50,51,53)(H,52,61,62)/t33?,35?,39-/m0/s1
• InChIKey: MHRUWLFBVGPTDK-OPOXGDCSSA-N
• XLogP: 5.39
• TPSA: 145.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.02
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-[4-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]azetidin-1-yl]butyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[5-[4-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]azetidin-1-yl]butyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 166023852) is (3S)-3-[5-[4-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]azetidin-1-yl]butyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for (3S)-3-[5-[4-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]azetidin-1-yl]butyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[5-[4-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]azetidin-1-yl]butyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n([C@H]2CCC(=O)NC2=O)c2ccc(CCCCN3CC(N4CCN(Cc5ccc(-c6cn(C7CCC(O)CC7)c7nc(NCCC(F)(F)F)ncc67)cc5)CC4)C3)cc21.

What is the InChIKey of (3S)-3-[5-[4-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]azetidin-1-yl]butyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is MHRUWLFBVGPTDK-OPOXGDCSSA-N. The full InChI is InChI=1S/C46H57F3N10O4/c1-54-40-24-30(7-14-38(40)59(45(54)63)39-15-16-41(61)52-43(39)62)4-2-3-19-56-27-34(28-56)57-22-20-55(21-23-57)26-31-5-8-32(9-6-31)37-29-58(33-10-12-35(60)13-11-33)42-36(37)25-51-44(53-42)50-18-17-46(47,48)49/h5-9,14,24-25,29,33-35,39,60H,2-4,10-13,15-23,26-28H2,1H3,(H,50,51,53)(H,52,61,62)/t33?,35?,39-/m0/s1.

What are the key properties of (3S)-3-[5-[4-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]azetidin-1-yl]butyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

(3S)-3-[5-[4-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]azetidin-1-yl]butyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 871.02 g/mol, XLogP of 5.39, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[5-[4-[3-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]azetidin-1-yl]butyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 166023852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).