[4-amino-7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5,5-dimethyl-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl 3,3,4,4-tetrafluoropyrrolidine-1-carboximidate

C25H30F4N8O3 — CID 177284796

IUPAC[4-amino-7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5,5-dimethyl-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl 3,3,4,4-tetrafluoropyrrolidine-1-carboximidate
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)N1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C25H30F4N8O3/c1-13-8-35(9-14(2)40-13)17-6-5-15(7-32-17)37-20-18(23(3,4)21(37)38)19(30)33-16(34-20)10-39-22(31)36-11-24(26,27)25(28,29)12-36/h5-7,13-14,31H,8-12H2,1-4H3,(H2,30,33,34)/b31-22+/t13-,14+
InChIKeyFHZQBKCUSSAARK-KHSWHAKVSA-N
MW566.56 g/mol
LogP3.06
Rot. Bonds4

About [4-amino-7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5,5-dimethyl-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl 3,3,4,4-tetrafluoropyrrolidine-1-carboximidate

[4-amino-7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5,5-dimethyl-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl 3,3,4,4-tetrafluoropyrrolidine-1-carboximidate (PubChem CID 177284796) has the molecular formula C25H30F4N8O3 and a molecular weight of 566.56 g/mol. Its IUPAC name is [4-amino-7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5,5-dimethyl-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl 3,3,4,4-tetrafluoropyrrolidine-1-carboximidate.

Molecular Properties

Compound Name[4-amino-7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5,5-dimethyl-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl 3,3,4,4-tetrafluoropyrrolidine-1-carboximidate
PubChem CID177284796
Molecular FormulaC25H30F4N8O3
Molecular Weight566.56 g/mol
Exact Mass566.24
IUPAC Name[4-amino-7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5,5-dimethyl-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl 3,3,4,4-tetrafluoropyrrolidine-1-carboximidate
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)N1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C25H30F4N8O3/c1-13-8-35(9-14(2)40-13)17-6-5-15(7-32-17)37-20-18(23(3,4)21(37)38)19(30)33-16(34-20)10-39-22(31)36-11-24(26,27)25(28,29)12-36/h5-7,13-14,31H,8-12H2,1-4H3,(H2,30,33,34)/b31-22+/t13-,14+
InChIKeyFHZQBKCUSSAARK-KHSWHAKVSA-N
XLogP3.06
TPSA133.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.56
LogP ≤ 53.06
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze [4-amino-7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5,5-dimethyl-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl 3,3,4,4-tetrafluoropyrrolidine-1-carboximidate with MolForge

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Related Compounds

[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-[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
4-chloro-7-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5,5-dimethylpyrrolo[2,3-d]pyrimidin-6-one
CID 175988874
3-[[[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]methylamino]methyl]phenol
CID 95313017
N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-4-(4-methoxyphenyl)piperazine-1-carboxamide
CID 55794733
N'-(cyclopropanecarbonyl)-6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]pyridine-3-carbohydrazide
CID 37319900
2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboximidoyl]-4-(3-ethyloxetan-3-yl)oxyaniline
CID 130414441
6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyridine-2,3-diamine
CID 104957756
[6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]methanamine
CID 30047687
prop-2-ynyl 6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyridine-3-carboxylate
CID 97311380
2-(cyclopropylmethylamino)-N-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]acetamide
CID 119846444
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

Frequently Asked Questions

What is the IUPAC name of [4-amino-7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5,5-dimethyl-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl 3,3,4,4-tetrafluoropyrrolidine-1-carboximidate?
The IUPAC name of [4-amino-7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5,5-dimethyl-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl 3,3,4,4-tetrafluoropyrrolidine-1-carboximidate (CID 177284796) is [4-amino-7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5,5-dimethyl-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl 3,3,4,4-tetrafluoropyrrolidine-1-carboximidate.
What is the SMILES notation for [4-amino-7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5,5-dimethyl-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl 3,3,4,4-tetrafluoropyrrolidine-1-carboximidate?
The canonical SMILES for [4-amino-7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5,5-dimethyl-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl 3,3,4,4-tetrafluoropyrrolidine-1-carboximidate 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)N1CC(F)(F)C(F)(F)C1.
What is the InChIKey of [4-amino-7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5,5-dimethyl-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl 3,3,4,4-tetrafluoropyrrolidine-1-carboximidate?
The InChIKey is FHZQBKCUSSAARK-KHSWHAKVSA-N. The full InChI is InChI=1S/C25H30F4N8O3/c1-13-8-35(9-14(2)40-13)17-6-5-15(7-32-17)37-20-18(23(3,4)21(37)38)19(30)33-16(34-20)10-39-22(31)36-11-24(26,27)25(28,29)12-36/h5-7,13-14,31H,8-12H2,1-4H3,(H2,30,33,34)/b31-22+/t13-,14+.
What are the key properties of [4-amino-7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5,5-dimethyl-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl 3,3,4,4-tetrafluoropyrrolidine-1-carboximidate?
[4-amino-7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5,5-dimethyl-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl 3,3,4,4-tetrafluoropyrrolidine-1-carboximidate has a molecular weight of 566.56 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-7-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-5,5-dimethyl-6-oxopyrrolo[2,3-d]pyrimidin-2-yl]methyl 3,3,4,4-tetrafluoropyrrolidine-1-carboximidate is sourced from PubChem (CID 177284796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).