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

C26H33FN6O3 — CID 168911055

IUPAC(4Z,6R)-4-[amino-[4-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-(1-methylpyrazol-3-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
SMILESCN1C[C@@H](F)C[C@H]1COc1cc(-c2ccn(C)n2)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1
InChIInChI=1S/C26H33FN6O3/c1-32-14-16(27)12-17(32)15-36-22-13-20(19-8-11-33(2)31-19)29-25(30-22)23(28)18-6-5-10-26(24(18)35)9-4-3-7-21(26)34/h8,11,13,16-17H,3-7,9-10,12,14-15,28H2,1-2H3/b23-18-/t16-,17-,26+/m0/s1
InChIKeyQMDMAYATSNXZNK-HWZBAQHBSA-N
MW496.59 g/mol
LogP2.85
Rot. Bonds5

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

(4Z,6R)-4-[amino-[4-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-(1-methylpyrazol-3-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (PubChem CID 168911055) has the molecular formula C26H33FN6O3 and a molecular weight of 496.59 g/mol. Its IUPAC name is (4Z,6R)-4-[amino-[4-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-(1-methylpyrazol-3-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione.

Molecular Properties

Compound Name(4Z,6R)-4-[amino-[4-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-(1-methylpyrazol-3-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
PubChem CID168911055
Molecular FormulaC26H33FN6O3
Molecular Weight496.59 g/mol
Exact Mass496.26
IUPAC Name(4Z,6R)-4-[amino-[4-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-(1-methylpyrazol-3-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
SMILESCN1C[C@@H](F)C[C@H]1COc1cc(-c2ccn(C)n2)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1
InChIInChI=1S/C26H33FN6O3/c1-32-14-16(27)12-17(32)15-36-22-13-20(19-8-11-33(2)31-19)29-25(30-22)23(28)18-6-5-10-26(24(18)35)9-4-3-7-21(26)34/h8,11,13,16-17H,3-7,9-10,12,14-15,28H2,1-2H3/b23-18-/t16-,17-,26+/m0/s1
InChIKeyQMDMAYATSNXZNK-HWZBAQHBSA-N
XLogP2.85
TPSA116.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 52.85
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 (4Z,6R)-4-[amino-[4-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-(1-methylpyrazol-3-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The IUPAC name of (4Z,6R)-4-[amino-[4-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-(1-methylpyrazol-3-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (CID 168911055) is (4Z,6R)-4-[amino-[4-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-(1-methylpyrazol-3-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione.
What is the SMILES notation for (4Z,6R)-4-[amino-[4-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-(1-methylpyrazol-3-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The canonical SMILES for (4Z,6R)-4-[amino-[4-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-(1-methylpyrazol-3-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is CN1C[C@@H](F)C[C@H]1COc1cc(-c2ccn(C)n2)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1.
What is the InChIKey of (4Z,6R)-4-[amino-[4-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-(1-methylpyrazol-3-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The InChIKey is QMDMAYATSNXZNK-HWZBAQHBSA-N. The full InChI is InChI=1S/C26H33FN6O3/c1-32-14-16(27)12-17(32)15-36-22-13-20(19-8-11-33(2)31-19)29-25(30-22)23(28)18-6-5-10-26(24(18)35)9-4-3-7-21(26)34/h8,11,13,16-17H,3-7,9-10,12,14-15,28H2,1-2H3/b23-18-/t16-,17-,26+/m0/s1.
What are the key properties of (4Z,6R)-4-[amino-[4-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-(1-methylpyrazol-3-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
(4Z,6R)-4-[amino-[4-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-(1-methylpyrazol-3-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione has a molecular weight of 496.59 g/mol, XLogP of 2.85, 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-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-(1-methylpyrazol-3-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is sourced from PubChem (CID 168911055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).