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

C26H37N5O3 — CID 168910644

IUPAC(4Z,6R)-4-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrrolidin-3-ylpyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
SMILESCN1CCC[C@H]1COc1cc(C2CCNC2)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1
InChIInChI=1S/C26H37N5O3/c1-31-13-5-6-18(31)16-34-22-14-20(17-9-12-28-15-17)29-25(30-22)23(27)19-7-4-11-26(24(19)33)10-3-2-8-21(26)32/h14,17-18,28H,2-13,15-16,27H2,1H3/b23-19-/t17?,18-,26+/m0/s1
InChIKeyVFJITDKGLSLVEW-TXRTYTGLSA-N
MW467.61 g/mol
LogP2.58
Rot. Bonds5

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

(4Z,6R)-4-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrrolidin-3-ylpyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (PubChem CID 168910644) has the molecular formula C26H37N5O3 and a molecular weight of 467.61 g/mol. Its IUPAC name is (4Z,6R)-4-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrrolidin-3-ylpyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione.

Molecular Properties

Compound Name(4Z,6R)-4-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrrolidin-3-ylpyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
PubChem CID168910644
Molecular FormulaC26H37N5O3
Molecular Weight467.61 g/mol
Exact Mass467.29
IUPAC Name(4Z,6R)-4-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrrolidin-3-ylpyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
SMILESCN1CCC[C@H]1COc1cc(C2CCNC2)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1
InChIInChI=1S/C26H37N5O3/c1-31-13-5-6-18(31)16-34-22-14-20(17-9-12-28-15-17)29-25(30-22)23(27)19-7-4-11-26(24(19)33)10-3-2-8-21(26)32/h14,17-18,28H,2-13,15-16,27H2,1H3/b23-19-/t17?,18-,26+/m0/s1
InChIKeyVFJITDKGLSLVEW-TXRTYTGLSA-N
XLogP2.58
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrrolidin-3-ylpyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The IUPAC name of (4Z,6R)-4-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrrolidin-3-ylpyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (CID 168910644) is (4Z,6R)-4-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrrolidin-3-ylpyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione.
What is the SMILES notation for (4Z,6R)-4-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrrolidin-3-ylpyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The canonical SMILES for (4Z,6R)-4-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrrolidin-3-ylpyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is CN1CCC[C@H]1COc1cc(C2CCNC2)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1.
What is the InChIKey of (4Z,6R)-4-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrrolidin-3-ylpyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The InChIKey is VFJITDKGLSLVEW-TXRTYTGLSA-N. The full InChI is InChI=1S/C26H37N5O3/c1-31-13-5-6-18(31)16-34-22-14-20(17-9-12-28-15-17)29-25(30-22)23(27)19-7-4-11-26(24(19)33)10-3-2-8-21(26)32/h14,17-18,28H,2-13,15-16,27H2,1H3/b23-19-/t17?,18-,26+/m0/s1.
What are the key properties of (4Z,6R)-4-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrrolidin-3-ylpyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
(4Z,6R)-4-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrrolidin-3-ylpyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione has a molecular weight of 467.61 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6R)-4-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-pyrrolidin-3-ylpyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is sourced from PubChem (CID 168910644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).