Bis(4-(2-chloro-5H-cyclopenta[d]pyrimidin-4-yl)morpholine);2,4-dichloro-5H-cyclopenta[d]pyrimidine;N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)benzamide;morpholine

C₇₉H₈₂BCl₄F₆N₁₅O₈ — CID 158116890

About Bis(4-(2-chloro-5H-cyclopenta[d]pyrimidin-4-yl)morpholine);2,4-dichloro-5H-cyclopenta[d]pyrimidine;N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)benzamide;morpholine

Bis(4-(2-chloro-5H-cyclopenta[d]pyrimidin-4-yl)morpholine);2,4-dichloro-5H-cyclopenta[d]pyrimidine;N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)benzamide;morpholine (PubChem CID 158116890) has the molecular formula C₇₉H₈₂BCl₄F₆N₁₅O₈ and a molecular weight of 1636.23 g/mol. Its IUPAC name is bis(4-(2-chloro-5H-cyclopenta[d]pyrimidin-4-yl)morpholine);2,4-dichloro-5H-cyclopenta[d]pyrimidine;N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)benzamide;morpholine.

Molecular Properties

• Compound Name: Bis(4-(2-chloro-5H-cyclopenta[d]pyrimidin-4-yl)morpholine);2,4-dichloro-5H-cyclopenta[d]pyrimidine;N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)benzamide;morpholine
• PubChem CID: 158116890
• Molecular Formula: C₇₉H₈₂BCl₄F₆N₁₅O₈
• Molecular Weight: 1636.23 g/mol
• Exact Mass: 1633.52
• IUPAC Name: bis(4-(2-chloro-5H-cyclopenta[d]pyrimidin-4-yl)morpholine);2,4-dichloro-5H-cyclopenta[d]pyrimidine;N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)benzamide;morpholine
• SMILES: C1COCCN1.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1nc(N2CCOCC2)c2[nH]ccc2n1.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1B1OC(C)(C)C(C)(C)O1.Clc1nc(Cl)c2c(n1)C=CC2.Clc1nc2c(c(N3CCOCC3)n1)CC=C2.Clc1nc2c(c(N3CCOCC3)n1)CC=C2
• InChI: InChI=1S/C25H22F3N5O2.C21H23BF3NO3.2C11H12ClN3O.C7H4Cl2N2.C4H9NO/c1-15-5-6-18(30-24(34)16-3-2-4-17(13-16)25(26,27)28)14-19(15)22-31-20-7-8-29-21(20)23(32-22)33-9-11-35-12-10-33;1-13-9-10-16(12-17(13)22-28-19(2,3)20(4,5)29-22)26-18(27)14-7-6-8-15(11-14)21(23,24)25;2*12-11-13-9-3-1-2-8(9)10(14-11)15-4-6-16-7-5-15;8-6-4-2-1-3-5(4)10-7(9)11-6;1-3-6-4-2-5-1/h2-8,13-14,29H,9-12H2,1H3,(H,30,34);6-12H,1-5H3,(H,26,27);2*1,3H,2,4-7H2;1,3H,2H2;5H,1-4H2
• InChIKey: FRCUGAGKGQNUEQ-UHFFFAOYSA-N
• XLogP: 14.64
• TPSA: 254.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 9
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1636.23
LogP ≤ 5	14.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Bis(4-(2-chloro-5H-cyclopenta[d]pyrimidin-4-yl)morpholine);2,4-dichloro-5H-cyclopenta[d]pyrimidine;N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)benzamide;morpholine?

The IUPAC name of Bis(4-(2-chloro-5H-cyclopenta[d]pyrimidin-4-yl)morpholine);2,4-dichloro-5H-cyclopenta[d]pyrimidine;N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)benzamide;morpholine (CID 158116890) is bis(4-(2-chloro-5H-cyclopenta[d]pyrimidin-4-yl)morpholine);2,4-dichloro-5H-cyclopenta[d]pyrimidine;N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)benzamide;morpholine.

What is the SMILES notation for Bis(4-(2-chloro-5H-cyclopenta[d]pyrimidin-4-yl)morpholine);2,4-dichloro-5H-cyclopenta[d]pyrimidine;N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)benzamide;morpholine?

The canonical SMILES for Bis(4-(2-chloro-5H-cyclopenta[d]pyrimidin-4-yl)morpholine);2,4-dichloro-5H-cyclopenta[d]pyrimidine;N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)benzamide;morpholine is C1COCCN1.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1nc(N2CCOCC2)c2[nH]ccc2n1.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1B1OC(C)(C)C(C)(C)O1.Clc1nc(Cl)c2c(n1)C=CC2.Clc1nc2c(c(N3CCOCC3)n1)CC=C2.Clc1nc2c(c(N3CCOCC3)n1)CC=C2.

What is the InChIKey of Bis(4-(2-chloro-5H-cyclopenta[d]pyrimidin-4-yl)morpholine);2,4-dichloro-5H-cyclopenta[d]pyrimidine;N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)benzamide;morpholine?

The InChIKey is FRCUGAGKGQNUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O2.C21H23BF3NO3.2C11H12ClN3O.C7H4Cl2N2.C4H9NO/c1-15-5-6-18(30-24(34)16-3-2-4-17(13-16)25(26,27)28)14-19(15)22-31-20-7-8-29-21(20)23(32-22)33-9-11-35-12-10-33;1-13-9-10-16(12-17(13)22-28-19(2,3)20(4,5)29-22)26-18(27)14-7-6-8-15(11-14)21(23,24)25;2*12-11-13-9-3-1-2-8(9)10(14-11)15-4-6-16-7-5-15;8-6-4-2-1-3-5(4)10-7(9)11-6;1-3-6-4-2-5-1/h2-8,13-14,29H,9-12H2,1H3,(H,30,34);6-12H,1-5H3,(H,26,27);2*1,3H,2,4-7H2;1,3H,2H2;5H,1-4H2.

What are the key properties of Bis(4-(2-chloro-5H-cyclopenta[d]pyrimidin-4-yl)morpholine);2,4-dichloro-5H-cyclopenta[d]pyrimidine;N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)benzamide;morpholine?

Bis(4-(2-chloro-5H-cyclopenta[d]pyrimidin-4-yl)morpholine);2,4-dichloro-5H-cyclopenta[d]pyrimidine;N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)benzamide;morpholine has a molecular weight of 1636.23 g/mol, XLogP of 14.64, 9 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for Bis(4-(2-chloro-5H-cyclopenta[d]pyrimidin-4-yl)morpholine);2,4-dichloro-5H-cyclopenta[d]pyrimidine;N-[4-methyl-3-(4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)phenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)benzamide;morpholine is sourced from PubChem (CID 158116890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158116890 — identifiers, structure, computed properties (public domain)

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