(6R)-4-[amino-[4-[(4-amino-2,5-dihydro-1H-pyrrol-3-yl)methylideneamino]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione

C28H38FN7O3 — CID 174071109

IUPAC(6R)-4-[amino-[4-[(4-amino-2,5-dihydro-1H-pyrrol-3-yl)methylideneamino]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
SMILESC[C@H](Oc1cc(N=CC2=C(N)CNC2)nc(C(N)=C2CCC[C@@]3(CCCCC3=O)C2=O)n1)[C@@H]1C[C@@H](F)CN1C
InChIInChI=1S/C28H38FN7O3/c1-16(21-10-18(29)15-36(21)2)39-24-11-23(33-13-17-12-32-14-20(17)30)34-27(35-24)25(31)19-6-5-9-28(26(19)38)8-4-3-7-22(28)37/h11,13,16,18,21,32H,3-10,12,14-15,30-31H2,1-2H3/t16-,18+,21-,28+/m0/s1
InChIKeyGRUBWTIMTSPYKY-WPKGXJJCSA-N
MW539.66 g/mol
LogP2.36
Rot. Bonds6

About (6R)-4-[amino-[4-[(4-amino-2,5-dihydro-1H-pyrrol-3-yl)methylideneamino]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione

(6R)-4-[amino-[4-[(4-amino-2,5-dihydro-1H-pyrrol-3-yl)methylideneamino]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (PubChem CID 174071109) has the molecular formula C28H38FN7O3 and a molecular weight of 539.66 g/mol. Its IUPAC name is (6R)-4-[amino-[4-[(4-amino-2,5-dihydro-1H-pyrrol-3-yl)methylideneamino]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione.

Molecular Properties

Compound Name(6R)-4-[amino-[4-[(4-amino-2,5-dihydro-1H-pyrrol-3-yl)methylideneamino]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
PubChem CID174071109
Molecular FormulaC28H38FN7O3
Molecular Weight539.66 g/mol
Exact Mass539.30
IUPAC Name(6R)-4-[amino-[4-[(4-amino-2,5-dihydro-1H-pyrrol-3-yl)methylideneamino]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
SMILESC[C@H](Oc1cc(N=CC2=C(N)CNC2)nc(C(N)=C2CCC[C@@]3(CCCCC3=O)C2=O)n1)[C@@H]1C[C@@H](F)CN1C
InChIInChI=1S/C28H38FN7O3/c1-16(21-10-18(29)15-36(21)2)39-24-11-23(33-13-17-12-32-14-20(17)30)34-27(35-24)25(31)19-6-5-9-28(26(19)38)8-4-3-7-22(28)37/h11,13,16,18,21,32H,3-10,12,14-15,30-31H2,1-2H3/t16-,18+,21-,28+/m0/s1
InChIKeyGRUBWTIMTSPYKY-WPKGXJJCSA-N
XLogP2.36
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.66
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (6R)-4-[amino-[4-[(4-amino-2,5-dihydro-1H-pyrrol-3-yl)methylideneamino]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-4-[amino-[4-[(4-amino-2,5-dihydro-1H-pyrrol-3-yl)methylideneamino]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The IUPAC name of (6R)-4-[amino-[4-[(4-amino-2,5-dihydro-1H-pyrrol-3-yl)methylideneamino]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (CID 174071109) is (6R)-4-[amino-[4-[(4-amino-2,5-dihydro-1H-pyrrol-3-yl)methylideneamino]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione.
What is the SMILES notation for (6R)-4-[amino-[4-[(4-amino-2,5-dihydro-1H-pyrrol-3-yl)methylideneamino]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The canonical SMILES for (6R)-4-[amino-[4-[(4-amino-2,5-dihydro-1H-pyrrol-3-yl)methylideneamino]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is C[C@H](Oc1cc(N=CC2=C(N)CNC2)nc(C(N)=C2CCC[C@@]3(CCCCC3=O)C2=O)n1)[C@@H]1C[C@@H](F)CN1C.
What is the InChIKey of (6R)-4-[amino-[4-[(4-amino-2,5-dihydro-1H-pyrrol-3-yl)methylideneamino]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The InChIKey is GRUBWTIMTSPYKY-WPKGXJJCSA-N. The full InChI is InChI=1S/C28H38FN7O3/c1-16(21-10-18(29)15-36(21)2)39-24-11-23(33-13-17-12-32-14-20(17)30)34-27(35-24)25(31)19-6-5-9-28(26(19)38)8-4-3-7-22(28)37/h11,13,16,18,21,32H,3-10,12,14-15,30-31H2,1-2H3/t16-,18+,21-,28+/m0/s1.
What are the key properties of (6R)-4-[amino-[4-[(4-amino-2,5-dihydro-1H-pyrrol-3-yl)methylideneamino]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
(6R)-4-[amino-[4-[(4-amino-2,5-dihydro-1H-pyrrol-3-yl)methylideneamino]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione has a molecular weight of 539.66 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-[amino-[4-[(4-amino-2,5-dihydro-1H-pyrrol-3-yl)methylideneamino]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is sourced from PubChem (CID 174071109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).