[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

C25H33F3N8O3 — CID 177284392

IUPAC[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
SMILES[H]/N=C(/OCc1nc(N)c2c(n1)N(c1ccc(N3C[C@@H](C)O[C@@H](C)C3)nc1)C(=O)C2(C)C)N(CC)CC(F)(F)F
InChIInChI=1S/C25H33F3N8O3/c1-6-34(13-25(26,27)28)23(30)38-12-17-32-20(29)19-21(33-17)36(22(37)24(19,4)5)16-7-8-18(31-9-16)35-10-14(2)39-15(3)11-35/h7-9,14-15,30H,6,10-13H2,1-5H3,(H2,29,32,33)/b30-23+/t14-,15+
InChIKeyGAEIPFGYOCRQRF-MGEOCSPXSA-N
MW550.59 g/mol
LogP3.36
Rot. Bonds6

About [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

[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 (PubChem CID 177284392) has the molecular formula C25H33F3N8O3 and a molecular weight of 550.59 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID177284392
Molecular FormulaC25H33F3N8O3
Molecular Weight550.59 g/mol
Exact Mass550.26
IUPAC Name[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
SMILES[H]/N=C(/OCc1nc(N)c2c(n1)N(c1ccc(N3C[C@@H](C)O[C@@H](C)C3)nc1)C(=O)C2(C)C)N(CC)CC(F)(F)F
InChIInChI=1S/C25H33F3N8O3/c1-6-34(13-25(26,27)28)23(30)38-12-17-32-20(29)19-21(33-17)36(22(37)24(19,4)5)16-7-8-18(31-9-16)35-10-14(2)39-15(3)11-35/h7-9,14-15,30H,6,10-13H2,1-5H3,(H2,29,32,33)/b30-23+/t14-,15+
InChIKeyGAEIPFGYOCRQRF-MGEOCSPXSA-N
XLogP3.36
TPSA133.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.59
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is [H]/N=C(/OCc1nc(N)c2c(n1)N(c1ccc(N3C[C@@H](C)O[C@@H](C)C3)nc1)C(=O)C2(C)C)N(CC)CC(F)(F)F.
What is the InChIKey of [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?
The InChIKey is GAEIPFGYOCRQRF-MGEOCSPXSA-N. The full InChI is InChI=1S/C25H33F3N8O3/c1-6-34(13-25(26,27)28)23(30)38-12-17-32-20(29)19-21(33-17)36(22(37)24(19,4)5)16-7-8-18(31-9-16)35-10-14(2)39-15(3)11-35/h7-9,14-15,30H,6,10-13H2,1-5H3,(H2,29,32,33)/b30-23+/t14-,15+.
What are the key properties of [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?
[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 has a molecular weight of 550.59 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 177284392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).