[7'-(4-morpholin-4-ylphenyl)-6'-oxospiro[cyclohexane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]methyl (2R)-2-(trifluoromethyl)pyrrolidine-1-carboximidate

C28H33F3N6O3 — CID 177284523

IUPAC[7'-(4-morpholin-4-ylphenyl)-6'-oxospiro[cyclohexane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]methyl (2R)-2-(trifluoromethyl)pyrrolidine-1-carboximidate
SMILES[H]/N=C(/OCc1ncc2c(n1)N(c1ccc(N3CCOCC3)cc1)C(=O)C21CCCCC1)N1CCC[C@@H]1C(F)(F)F
InChIInChI=1S/C28H33F3N6O3/c29-28(30,31)22-5-4-12-36(22)26(32)40-18-23-33-17-21-24(34-23)37(25(38)27(21)10-2-1-3-11-27)20-8-6-19(7-9-20)35-13-15-39-16-14-35/h6-9,17,22,32H,1-5,10-16,18H2/b32-26+/t22-/m1/s1
InChIKeyRUNHYZCMAHMCLR-OAQRXKCOSA-N
MW558.61 g/mol
LogP4.67
Rot. Bonds4

About [7'-(4-morpholin-4-ylphenyl)-6'-oxospiro[cyclohexane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]methyl (2R)-2-(trifluoromethyl)pyrrolidine-1-carboximidate

[7'-(4-morpholin-4-ylphenyl)-6'-oxospiro[cyclohexane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]methyl (2R)-2-(trifluoromethyl)pyrrolidine-1-carboximidate (PubChem CID 177284523) has the molecular formula C28H33F3N6O3 and a molecular weight of 558.61 g/mol. Its IUPAC name is [7'-(4-morpholin-4-ylphenyl)-6'-oxospiro[cyclohexane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]methyl (2R)-2-(trifluoromethyl)pyrrolidine-1-carboximidate.

Molecular Properties

Compound Name[7'-(4-morpholin-4-ylphenyl)-6'-oxospiro[cyclohexane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]methyl (2R)-2-(trifluoromethyl)pyrrolidine-1-carboximidate
PubChem CID177284523
Molecular FormulaC28H33F3N6O3
Molecular Weight558.61 g/mol
Exact Mass558.26
IUPAC Name[7'-(4-morpholin-4-ylphenyl)-6'-oxospiro[cyclohexane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]methyl (2R)-2-(trifluoromethyl)pyrrolidine-1-carboximidate
SMILES[H]/N=C(/OCc1ncc2c(n1)N(c1ccc(N3CCOCC3)cc1)C(=O)C21CCCCC1)N1CCC[C@@H]1C(F)(F)F
InChIInChI=1S/C28H33F3N6O3/c29-28(30,31)22-5-4-12-36(22)26(32)40-18-23-33-17-21-24(34-23)37(25(38)27(21)10-2-1-3-11-27)20-8-6-19(7-9-20)35-13-15-39-16-14-35/h6-9,17,22,32H,1-5,10-16,18H2/b32-26+/t22-/m1/s1
InChIKeyRUNHYZCMAHMCLR-OAQRXKCOSA-N
XLogP4.67
TPSA94.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.61
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [7'-(4-morpholin-4-ylphenyl)-6'-oxospiro[cyclohexane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]methyl (2R)-2-(trifluoromethyl)pyrrolidine-1-carboximidate with MolForge

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Related Compounds

[(1S)-1-[5,5-dimethyl-4-(methylamino)-7-(4-morpholin-4-ylphenyl)-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]ethyl] (2R)-2-(trifluoromethyl)pyrrolidine-1-carboximidate
CID 177284419
[7-[2-(4,4-dimethyl-1,4-azasilinan-1-yl)pyrimidin-5-yl]-5,5-dimethyl-4-(methylamino)-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl (2S)-2-(trifluoromethyl)pyrrolidine-1-carboximidate
CID 177284619
[7-(2-methoxy-4-morpholin-4-ylphenyl)-5,5-dimethyl-4-(2,2,2-trifluoroethylamino)-6H-pyrrolo[2,3-d]pyrimidin-2-yl]methyl (2R)-2-(trifluoromethyl)pyrrolidine-1-carboximidate
CID 177284421
[6'-oxo-7'-(6-piperidin-1-yl-3-pyridinyl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate
CID 177284533
[5,5-dimethyl-4-(methylamino)-7-(4-morpholin-4-ylphenyl)-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl N-ethyl-N-(2,2,2-trifluoroethyl)carbamimidate
CID 177284339
2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-4'-(cyclopropylamino)-7'-(4-morpholin-4-ylphenyl)spiro[cyclohexane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
CID 177284258
7'-(6-cyclohexyl-3-pyridinyl)-2'-(hydroxymethyl)spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
CID 175988602
[4-amino-7-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5,5-dimethyl-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl N-ethyl-N-(2,2,2-trifluoroethyl)carbamimidate
CID 177284392
4'-(cyclopropylamino)-2'-(hydroxymethyl)-7'-(2-piperidin-1-ylpyrimidin-5-yl)spiro[cyclopentane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
CID 176889101
1-(4-morpholin-4-ylphenyl)cyclopentane-1-carbaldehyde
CID 117047492
1-[(4-morpholin-4-ylanilino)methyl]cyclohexan-1-ol
CID 63180472
1-amino-N-(5-morpholin-4-yl-2-pyridinyl)cyclohexane-1-carboxamide;dihydrochloride
CID 119842025

Frequently Asked Questions

What is the IUPAC name of [7'-(4-morpholin-4-ylphenyl)-6'-oxospiro[cyclohexane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]methyl (2R)-2-(trifluoromethyl)pyrrolidine-1-carboximidate?
The IUPAC name of [7'-(4-morpholin-4-ylphenyl)-6'-oxospiro[cyclohexane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]methyl (2R)-2-(trifluoromethyl)pyrrolidine-1-carboximidate (CID 177284523) is [7'-(4-morpholin-4-ylphenyl)-6'-oxospiro[cyclohexane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]methyl (2R)-2-(trifluoromethyl)pyrrolidine-1-carboximidate.
What is the SMILES notation for [7'-(4-morpholin-4-ylphenyl)-6'-oxospiro[cyclohexane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]methyl (2R)-2-(trifluoromethyl)pyrrolidine-1-carboximidate?
The canonical SMILES for [7'-(4-morpholin-4-ylphenyl)-6'-oxospiro[cyclohexane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]methyl (2R)-2-(trifluoromethyl)pyrrolidine-1-carboximidate is [H]/N=C(/OCc1ncc2c(n1)N(c1ccc(N3CCOCC3)cc1)C(=O)C21CCCCC1)N1CCC[C@@H]1C(F)(F)F.
What is the InChIKey of [7'-(4-morpholin-4-ylphenyl)-6'-oxospiro[cyclohexane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]methyl (2R)-2-(trifluoromethyl)pyrrolidine-1-carboximidate?
The InChIKey is RUNHYZCMAHMCLR-OAQRXKCOSA-N. The full InChI is InChI=1S/C28H33F3N6O3/c29-28(30,31)22-5-4-12-36(22)26(32)40-18-23-33-17-21-24(34-23)37(25(38)27(21)10-2-1-3-11-27)20-8-6-19(7-9-20)35-13-15-39-16-14-35/h6-9,17,22,32H,1-5,10-16,18H2/b32-26+/t22-/m1/s1.
What are the key properties of [7'-(4-morpholin-4-ylphenyl)-6'-oxospiro[cyclohexane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]methyl (2R)-2-(trifluoromethyl)pyrrolidine-1-carboximidate?
[7'-(4-morpholin-4-ylphenyl)-6'-oxospiro[cyclohexane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]methyl (2R)-2-(trifluoromethyl)pyrrolidine-1-carboximidate has a molecular weight of 558.61 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7'-(4-morpholin-4-ylphenyl)-6'-oxospiro[cyclohexane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]methyl (2R)-2-(trifluoromethyl)pyrrolidine-1-carboximidate is sourced from PubChem (CID 177284523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).