[(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

C27H34F3N7O3 — CID 177284419

IUPAC[(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
SMILES[H]/N=C(/O[C@@H](C)c1nc(NC)c2c(n1)N(c1ccc(N3CCOCC3)cc1)C(=O)C2(C)C)N1CCC[C@@H]1C(F)(F)F
InChIInChI=1S/C27H34F3N7O3/c1-16(40-25(31)36-11-5-6-19(36)27(28,29)30)21-33-22(32-4)20-23(34-21)37(24(38)26(20,2)3)18-9-7-17(8-10-18)35-12-14-39-15-13-35/h7-10,16,19,31H,5-6,11-15H2,1-4H3,(H,32,33,34)/b31-25+/t16-,19+/m0/s1
InChIKeyTVOSYWJXWQGMED-RKGMSGIBSA-N
MW561.61 g/mol
LogP4.35
Rot. Bonds5

About [(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

[(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 (PubChem CID 177284419) has the molecular formula C27H34F3N7O3 and a molecular weight of 561.61 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID177284419
Molecular FormulaC27H34F3N7O3
Molecular Weight561.61 g/mol
Exact Mass561.27
IUPAC Name[(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
SMILES[H]/N=C(/O[C@@H](C)c1nc(NC)c2c(n1)N(c1ccc(N3CCOCC3)cc1)C(=O)C2(C)C)N1CCC[C@@H]1C(F)(F)F
InChIInChI=1S/C27H34F3N7O3/c1-16(40-25(31)36-11-5-6-19(36)27(28,29)30)21-33-22(32-4)20-23(34-21)37(24(38)26(20,2)3)18-9-7-17(8-10-18)35-12-14-39-15-13-35/h7-10,16,19,31H,5-6,11-15H2,1-4H3,(H,32,33,34)/b31-25+/t16-,19+/m0/s1
InChIKeyTVOSYWJXWQGMED-RKGMSGIBSA-N
XLogP4.35
TPSA106.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.61
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 [(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 with MolForge

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Related Compounds

[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'-(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
[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
[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
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
5-methanimidoyl-N-(4-morpholin-4-ylphenyl)pyrimidin-4-amine;propan-2-yl 4-methoxyazepane-1-carboxylate
CID 142990289
5,5-dimethyl-3-(4-morpholin-4-ylphenyl)imidazolidine-2,4-dione
CID 69342956
1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 126794570
methyl (4S)-6-methyl-4-(4-morpholin-4-ylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7777417
[1-[4-(methylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methanol
CID 80777418
5-morpholin-4-yl-N-propan-2-ylpyridine-3-carboxamide
CID 109223170
2-(4-morpholin-4-ylanilino)-N-propan-2-ylacetamide
CID 60647079

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is [H]/N=C(/O[C@@H](C)c1nc(NC)c2c(n1)N(c1ccc(N3CCOCC3)cc1)C(=O)C2(C)C)N1CCC[C@@H]1C(F)(F)F.
What is the InChIKey of [(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?
The InChIKey is TVOSYWJXWQGMED-RKGMSGIBSA-N. The full InChI is InChI=1S/C27H34F3N7O3/c1-16(40-25(31)36-11-5-6-19(36)27(28,29)30)21-33-22(32-4)20-23(34-21)37(24(38)26(20,2)3)18-9-7-17(8-10-18)35-12-14-39-15-13-35/h7-10,16,19,31H,5-6,11-15H2,1-4H3,(H,32,33,34)/b31-25+/t16-,19+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 561.61 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 177284419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).