[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

C26H36F3N9O2Si — CID 177284619

IUPAC[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
SMILES[H]/N=C(/OCc1nc(NC)c2c(n1)N(c1cnc(N3CC[Si](C)(C)CC3)nc1)C(=O)C2(C)C)N1CCC[C@H]1C(F)(F)F
InChIInChI=1S/C26H36F3N9O2Si/c1-25(2)19-20(31-3)34-18(15-40-23(30)37-8-6-7-17(37)26(27,28)29)35-21(19)38(22(25)39)16-13-32-24(33-14-16)36-9-11-41(4,5)12-10-36/h13-14,17,30H,6-12,15H2,1-5H3,(H,31,34,35)/b30-23+/t17-/m0/s1
InChIKeyRPMDPEHHSUSHSN-UCNUTHJQSA-N
MW591.72 g/mol
LogP4.27
Rot. Bonds5

About [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

[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 (PubChem CID 177284619) has the molecular formula C26H36F3N9O2Si and a molecular weight of 591.72 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID177284619
Molecular FormulaC26H36F3N9O2Si
Molecular Weight591.72 g/mol
Exact Mass591.27
IUPAC Name[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
SMILES[H]/N=C(/OCc1nc(NC)c2c(n1)N(c1cnc(N3CC[Si](C)(C)CC3)nc1)C(=O)C2(C)C)N1CCC[C@H]1C(F)(F)F
InChIInChI=1S/C26H36F3N9O2Si/c1-25(2)19-20(31-3)34-18(15-40-23(30)37-8-6-7-17(37)26(27,28)29)35-21(19)38(22(25)39)16-13-32-24(33-14-16)36-9-11-41(4,5)12-10-36/h13-14,17,30H,6-12,15H2,1-5H3,(H,31,34,35)/b30-23+/t17-/m0/s1
InChIKeyRPMDPEHHSUSHSN-UCNUTHJQSA-N
XLogP4.27
TPSA123.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.72
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is [H]/N=C(/OCc1nc(NC)c2c(n1)N(c1cnc(N3CC[Si](C)(C)CC3)nc1)C(=O)C2(C)C)N1CCC[C@H]1C(F)(F)F.
What is the InChIKey of [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?
The InChIKey is RPMDPEHHSUSHSN-UCNUTHJQSA-N. The full InChI is InChI=1S/C26H36F3N9O2Si/c1-25(2)19-20(31-3)34-18(15-40-23(30)37-8-6-7-17(37)26(27,28)29)35-21(19)38(22(25)39)16-13-32-24(33-14-16)36-9-11-41(4,5)12-10-36/h13-14,17,30H,6-12,15H2,1-5H3,(H,31,34,35)/b30-23+/t17-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 591.72 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 177284619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).