(4Z,6R)-4-[amino-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]prop-2-ynoxy]-6-imidazol-1-ylpyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione

C27H31FN6O3 — CID 168910860

IUPAC(4Z,6R)-4-[amino-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]prop-2-ynoxy]-6-imidazol-1-ylpyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
SMILESC#C[C@H](Oc1cc(-n2ccnc2)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1)[C@@H]1C[C@@H](F)CN1C
InChIInChI=1S/C27H31FN6O3/c1-3-20(19-13-17(28)15-33(19)2)37-23-14-22(34-12-11-30-16-34)31-26(32-23)24(29)18-7-6-10-27(25(18)36)9-5-4-8-21(27)35/h1,11-12,14,16-17,19-20H,4-10,13,15,29H2,2H3/b24-18-/t17-,19+,20+,27-/m1/s1
InChIKeyIOYCQIYCDBBWFY-QSATYULJSA-N
MW506.58 g/mol
LogP2.64
Rot. Bonds5

About (4Z,6R)-4-[amino-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]prop-2-ynoxy]-6-imidazol-1-ylpyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione

(4Z,6R)-4-[amino-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]prop-2-ynoxy]-6-imidazol-1-ylpyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (PubChem CID 168910860) has the molecular formula C27H31FN6O3 and a molecular weight of 506.58 g/mol. Its IUPAC name is (4Z,6R)-4-[amino-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]prop-2-ynoxy]-6-imidazol-1-ylpyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione.

Molecular Properties

Compound Name(4Z,6R)-4-[amino-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]prop-2-ynoxy]-6-imidazol-1-ylpyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
PubChem CID168910860
Molecular FormulaC27H31FN6O3
Molecular Weight506.58 g/mol
Exact Mass506.24
IUPAC Name(4Z,6R)-4-[amino-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]prop-2-ynoxy]-6-imidazol-1-ylpyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
SMILESC#C[C@H](Oc1cc(-n2ccnc2)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1)[C@@H]1C[C@@H](F)CN1C
InChIInChI=1S/C27H31FN6O3/c1-3-20(19-13-17(28)15-33(19)2)37-23-14-22(34-12-11-30-16-34)31-26(32-23)24(29)18-7-6-10-27(25(18)36)9-5-4-8-21(27)35/h1,11-12,14,16-17,19-20H,4-10,13,15,29H2,2H3/b24-18-/t17-,19+,20+,27-/m1/s1
InChIKeyIOYCQIYCDBBWFY-QSATYULJSA-N
XLogP2.64
TPSA116.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z,6R)-4-[amino-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]prop-2-ynoxy]-6-imidazol-1-ylpyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The IUPAC name of (4Z,6R)-4-[amino-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]prop-2-ynoxy]-6-imidazol-1-ylpyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (CID 168910860) is (4Z,6R)-4-[amino-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]prop-2-ynoxy]-6-imidazol-1-ylpyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione.
What is the SMILES notation for (4Z,6R)-4-[amino-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]prop-2-ynoxy]-6-imidazol-1-ylpyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The canonical SMILES for (4Z,6R)-4-[amino-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]prop-2-ynoxy]-6-imidazol-1-ylpyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is C#C[C@H](Oc1cc(-n2ccnc2)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1)[C@@H]1C[C@@H](F)CN1C.
What is the InChIKey of (4Z,6R)-4-[amino-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]prop-2-ynoxy]-6-imidazol-1-ylpyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The InChIKey is IOYCQIYCDBBWFY-QSATYULJSA-N. The full InChI is InChI=1S/C27H31FN6O3/c1-3-20(19-13-17(28)15-33(19)2)37-23-14-22(34-12-11-30-16-34)31-26(32-23)24(29)18-7-6-10-27(25(18)36)9-5-4-8-21(27)35/h1,11-12,14,16-17,19-20H,4-10,13,15,29H2,2H3/b24-18-/t17-,19+,20+,27-/m1/s1.
What are the key properties of (4Z,6R)-4-[amino-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]prop-2-ynoxy]-6-imidazol-1-ylpyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
(4Z,6R)-4-[amino-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]prop-2-ynoxy]-6-imidazol-1-ylpyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione has a molecular weight of 506.58 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6R)-4-[amino-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]prop-2-ynoxy]-6-imidazol-1-ylpyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is sourced from PubChem (CID 168910860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).