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

C27H35FN6O3 — CID 174070965

IUPAC(6R)-4-[amino-[4-[(1S)-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(1-methylpyrazol-3-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
SMILESC[C@H](Oc1cc(-c2ccn(C)n2)nc(C(N)=C2CCC[C@@]3(CCCCC3=O)C2=O)n1)[C@@H]1C[C@H](F)CN1C
InChIInChI=1S/C27H35FN6O3/c1-16(21-13-17(28)15-33(21)2)37-23-14-20(19-9-12-34(3)32-19)30-26(31-23)24(29)18-7-6-11-27(25(18)36)10-5-4-8-22(27)35/h9,12,14,16-17,21H,4-8,10-11,13,15,29H2,1-3H3/t16-,17-,21-,27+/m0/s1
InChIKeyFPUJWUDREBJBBB-IAFWCSFLSA-N
MW510.61 g/mol
LogP3.24
Rot. Bonds5

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

(6R)-4-[amino-[4-[(1S)-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(1-methylpyrazol-3-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (PubChem CID 174070965) has the molecular formula C27H35FN6O3 and a molecular weight of 510.61 g/mol. Its IUPAC name is (6R)-4-[amino-[4-[(1S)-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(1-methylpyrazol-3-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione.

Molecular Properties

Compound Name(6R)-4-[amino-[4-[(1S)-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(1-methylpyrazol-3-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
PubChem CID174070965
Molecular FormulaC27H35FN6O3
Molecular Weight510.61 g/mol
Exact Mass510.28
IUPAC Name(6R)-4-[amino-[4-[(1S)-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(1-methylpyrazol-3-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
SMILESC[C@H](Oc1cc(-c2ccn(C)n2)nc(C(N)=C2CCC[C@@]3(CCCCC3=O)C2=O)n1)[C@@H]1C[C@H](F)CN1C
InChIInChI=1S/C27H35FN6O3/c1-16(21-13-17(28)15-33(21)2)37-23-14-20(19-9-12-34(3)32-19)30-26(31-23)24(29)18-7-6-11-27(25(18)36)10-5-4-8-22(27)35/h9,12,14,16-17,21H,4-8,10-11,13,15,29H2,1-3H3/t16-,17-,21-,27+/m0/s1
InChIKeyFPUJWUDREBJBBB-IAFWCSFLSA-N
XLogP3.24
TPSA116.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.61
LogP ≤ 53.24
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'}

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Frequently Asked Questions

What is the IUPAC name of (6R)-4-[amino-[4-[(1S)-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(1-methylpyrazol-3-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The IUPAC name of (6R)-4-[amino-[4-[(1S)-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(1-methylpyrazol-3-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (CID 174070965) is (6R)-4-[amino-[4-[(1S)-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(1-methylpyrazol-3-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione.
What is the SMILES notation for (6R)-4-[amino-[4-[(1S)-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(1-methylpyrazol-3-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The canonical SMILES for (6R)-4-[amino-[4-[(1S)-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(1-methylpyrazol-3-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is C[C@H](Oc1cc(-c2ccn(C)n2)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-[(1S)-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(1-methylpyrazol-3-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The InChIKey is FPUJWUDREBJBBB-IAFWCSFLSA-N. The full InChI is InChI=1S/C27H35FN6O3/c1-16(21-13-17(28)15-33(21)2)37-23-14-20(19-9-12-34(3)32-19)30-26(31-23)24(29)18-7-6-11-27(25(18)36)10-5-4-8-22(27)35/h9,12,14,16-17,21H,4-8,10-11,13,15,29H2,1-3H3/t16-,17-,21-,27+/m0/s1.
What are the key properties of (6R)-4-[amino-[4-[(1S)-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(1-methylpyrazol-3-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
(6R)-4-[amino-[4-[(1S)-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(1-methylpyrazol-3-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione has a molecular weight of 510.61 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-[amino-[4-[(1S)-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(1-methylpyrazol-3-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is sourced from PubChem (CID 174070965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).