[7-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-5,5-dimethyl-4-(methylamino)-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl 3-(trifluoromethyl)morpholine-4-carboximidate

C26H34F3N9O4 — CID 177284516

IUPAC[7-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-5,5-dimethyl-4-(methylamino)-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl 3-(trifluoromethyl)morpholine-4-carboximidate
SMILES[H]/N=C(\OCc1nc(NC)c2c(n1)N(c1cnc(N3C[C@@H](C)O[C@@H](C)C3)nc1)C(=O)C2(C)C)N1CCOCC1C(F)(F)F
InChIInChI=1S/C26H34F3N9O4/c1-14-10-36(11-15(2)42-14)24-32-8-16(9-33-24)38-21-19(25(3,4)22(38)39)20(31-5)34-18(35-21)13-41-23(30)37-6-7-40-12-17(37)26(27,28)29/h8-9,14-15,17,30H,6-7,10-13H2,1-5H3,(H,31,34,35)/b30-23-/t14-,15+,17?
InChIKeyZCKMWHVHBAHVID-BTLYTNHYSA-N
MW593.61 g/mol
LogP2.59
Rot. Bonds5

About [7-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-5,5-dimethyl-4-(methylamino)-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl 3-(trifluoromethyl)morpholine-4-carboximidate

[7-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-5,5-dimethyl-4-(methylamino)-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl 3-(trifluoromethyl)morpholine-4-carboximidate (PubChem CID 177284516) has the molecular formula C26H34F3N9O4 and a molecular weight of 593.61 g/mol. Its IUPAC name is [7-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-5,5-dimethyl-4-(methylamino)-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl 3-(trifluoromethyl)morpholine-4-carboximidate.

Molecular Properties

Compound Name[7-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-5,5-dimethyl-4-(methylamino)-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl 3-(trifluoromethyl)morpholine-4-carboximidate
PubChem CID177284516
Molecular FormulaC26H34F3N9O4
Molecular Weight593.61 g/mol
Exact Mass593.27
IUPAC Name[7-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-5,5-dimethyl-4-(methylamino)-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl 3-(trifluoromethyl)morpholine-4-carboximidate
SMILES[H]/N=C(\OCc1nc(NC)c2c(n1)N(c1cnc(N3C[C@@H](C)O[C@@H](C)C3)nc1)C(=O)C2(C)C)N1CCOCC1C(F)(F)F
InChIInChI=1S/C26H34F3N9O4/c1-14-10-36(11-15(2)42-14)24-32-8-16(9-33-24)38-21-19(25(3,4)22(38)39)20(31-5)34-18(35-21)13-41-23(30)37-6-7-40-12-17(37)26(27,28)29/h8-9,14-15,17,30H,6-7,10-13H2,1-5H3,(H,31,34,35)/b30-23-/t14-,15+,17?
InChIKeyZCKMWHVHBAHVID-BTLYTNHYSA-N
XLogP2.59
TPSA141.92 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.61
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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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
[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
[(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
[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
[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
[7-(6-cyclohexyloxy-3-pyridinyl)-5,5-dimethyl-4-(methylamino)-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate
CID 177284404
[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-chloro-7-[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidin-6-one
CID 176889059
2'-[[tert-butyl(dimethyl)silyl]oxymethyl]-7'-[2-(3,6-dihydro-2H-pyran-4-yl)pyrimidin-5-yl]-4'-(methylamino)spiro[cyclopentane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
CID 176889060
[7'-(5-cyclohexyloxy-2-pyridinyl)-4'-(methylamino)-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]methyl N-propan-2-yl-N-(2,2,2-trifluoroethyl)carbamimidate
CID 177284274
4'-(cyclopropylamino)-2'-(hydroxymethyl)-7'-(2-piperidin-1-ylpyrimidin-5-yl)spiro[cyclopentane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
CID 176889101
benzyl 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 6975629

Frequently Asked Questions

What is the IUPAC name of [7-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-5,5-dimethyl-4-(methylamino)-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl 3-(trifluoromethyl)morpholine-4-carboximidate?
The IUPAC name of [7-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-5,5-dimethyl-4-(methylamino)-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl 3-(trifluoromethyl)morpholine-4-carboximidate (CID 177284516) is [7-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-5,5-dimethyl-4-(methylamino)-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl 3-(trifluoromethyl)morpholine-4-carboximidate.
What is the SMILES notation for [7-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-5,5-dimethyl-4-(methylamino)-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl 3-(trifluoromethyl)morpholine-4-carboximidate?
The canonical SMILES for [7-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-5,5-dimethyl-4-(methylamino)-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl 3-(trifluoromethyl)morpholine-4-carboximidate is [H]/N=C(\OCc1nc(NC)c2c(n1)N(c1cnc(N3C[C@@H](C)O[C@@H](C)C3)nc1)C(=O)C2(C)C)N1CCOCC1C(F)(F)F.
What is the InChIKey of [7-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-5,5-dimethyl-4-(methylamino)-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl 3-(trifluoromethyl)morpholine-4-carboximidate?
The InChIKey is ZCKMWHVHBAHVID-BTLYTNHYSA-N. The full InChI is InChI=1S/C26H34F3N9O4/c1-14-10-36(11-15(2)42-14)24-32-8-16(9-33-24)38-21-19(25(3,4)22(38)39)20(31-5)34-18(35-21)13-41-23(30)37-6-7-40-12-17(37)26(27,28)29/h8-9,14-15,17,30H,6-7,10-13H2,1-5H3,(H,31,34,35)/b30-23-/t14-,15+,17?.
What are the key properties of [7-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-5,5-dimethyl-4-(methylamino)-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl 3-(trifluoromethyl)morpholine-4-carboximidate?
[7-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-5,5-dimethyl-4-(methylamino)-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl 3-(trifluoromethyl)morpholine-4-carboximidate has a molecular weight of 593.61 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-5-yl]-5,5-dimethyl-4-(methylamino)-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl 3-(trifluoromethyl)morpholine-4-carboximidate is sourced from PubChem (CID 177284516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).