(4Z,6R)-4-[amino-[4-(dimethylamino)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione

C26H37N5O3 — CID 168909614

IUPAC(4Z,6R)-4-[amino-[4-(dimethylamino)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
SMILESC=C[C@H](Oc1cc(N(C)C)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1)[C@@H]1CCCN1C
InChIInChI=1S/C26H37N5O3/c1-5-19(18-11-9-15-31(18)4)34-22-16-21(30(2)3)28-25(29-22)23(27)17-10-8-14-26(24(17)33)13-7-6-12-20(26)32/h5,16,18-19H,1,6-15,27H2,2-4H3/b23-17-/t18-,19-,26+/m0/s1
InChIKeyYFTLSHDMUWWMDK-GWJAQYSZSA-N
MW467.61 g/mol
LogP3.12
Rot. Bonds6

About (4Z,6R)-4-[amino-[4-(dimethylamino)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione

(4Z,6R)-4-[amino-[4-(dimethylamino)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (PubChem CID 168909614) has the molecular formula C26H37N5O3 and a molecular weight of 467.61 g/mol. Its IUPAC name is (4Z,6R)-4-[amino-[4-(dimethylamino)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione.

Molecular Properties

Compound Name(4Z,6R)-4-[amino-[4-(dimethylamino)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
PubChem CID168909614
Molecular FormulaC26H37N5O3
Molecular Weight467.61 g/mol
Exact Mass467.29
IUPAC Name(4Z,6R)-4-[amino-[4-(dimethylamino)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
SMILESC=C[C@H](Oc1cc(N(C)C)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1)[C@@H]1CCCN1C
InChIInChI=1S/C26H37N5O3/c1-5-19(18-11-9-15-31(18)4)34-22-16-21(30(2)3)28-25(29-22)23(27)17-10-8-14-26(24(17)33)13-7-6-12-20(26)32/h5,16,18-19H,1,6-15,27H2,2-4H3/b23-17-/t18-,19-,26+/m0/s1
InChIKeyYFTLSHDMUWWMDK-GWJAQYSZSA-N
XLogP3.12
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4Z,6R)-4-[amino-[4-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methoxy]-6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
CID 168910541
(4Z,6R)-4-[amino-[4-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-methylpyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
CID 168910624
(4Z,6R)-4-[amino-[4-chloro-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
CID 168910840
(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
(4Z,6R)-4-[amino-[4-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
CID 168910871
(4Z,6R)-4-[amino-[4-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
CID 168911042
5-[(1R)-2-amino-3-[4-chloro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonyl]-1-methylcyclohex-2-en-1-yl]pentanal
CID 169892021
(6S)-5-amino-4-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(5-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidine-2-carbonyl]spiro[5.5]undec-4-en-11-one
CID 169892643
tert-butyl 7-[2-[(6S)-5-amino-11-oxospiro[5.5]undec-4-ene-4-carbonyl]-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate
CID 169892672
(6S)-5-amino-4-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)pyrimidine-2-carbonyl]spiro[5.5]undec-4-en-11-one
CID 169892673
[(Z)-3-amino-3-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]prop-2-enylidene]-methylazanium
CID 172612857
(6R)-4-[amino-[4-chloro-6-[(1S)-1-[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
CID 174070732

Frequently Asked Questions

What is the IUPAC name of (4Z,6R)-4-[amino-[4-(dimethylamino)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The IUPAC name of (4Z,6R)-4-[amino-[4-(dimethylamino)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (CID 168909614) is (4Z,6R)-4-[amino-[4-(dimethylamino)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione.
What is the SMILES notation for (4Z,6R)-4-[amino-[4-(dimethylamino)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The canonical SMILES for (4Z,6R)-4-[amino-[4-(dimethylamino)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is C=C[C@H](Oc1cc(N(C)C)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1)[C@@H]1CCCN1C.
What is the InChIKey of (4Z,6R)-4-[amino-[4-(dimethylamino)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The InChIKey is YFTLSHDMUWWMDK-GWJAQYSZSA-N. The full InChI is InChI=1S/C26H37N5O3/c1-5-19(18-11-9-15-31(18)4)34-22-16-21(30(2)3)28-25(29-22)23(27)17-10-8-14-26(24(17)33)13-7-6-12-20(26)32/h5,16,18-19H,1,6-15,27H2,2-4H3/b23-17-/t18-,19-,26+/m0/s1.
What are the key properties of (4Z,6R)-4-[amino-[4-(dimethylamino)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
(4Z,6R)-4-[amino-[4-(dimethylamino)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione has a molecular weight of 467.61 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6R)-4-[amino-[4-(dimethylamino)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is sourced from PubChem (CID 168909614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).