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

C26H38N4O5 — CID 168909699

IUPAC(4Z,6R)-4-[amino-[4-(2-methoxyethoxy)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
SMILESCOCCOc1cc(O[C@@H](C)[C@@H]2CCCN2C)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1
InChIInChI=1S/C26H38N4O5/c1-17(19-9-7-13-30(19)2)35-22-16-21(34-15-14-33-3)28-25(29-22)23(27)18-8-6-12-26(24(18)32)11-5-4-10-20(26)31/h16-17,19H,4-15,27H2,1-3H3/b23-18-/t17-,19-,26+/m0/s1
InChIKeyLGJCYKQROQPQKJ-LTGMABTQSA-N
MW486.61 g/mol
LogP2.92
Rot. Bonds8

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

(4Z,6R)-4-[amino-[4-(2-methoxyethoxy)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (PubChem CID 168909699) has the molecular formula C26H38N4O5 and a molecular weight of 486.61 g/mol. Its IUPAC name is (4Z,6R)-4-[amino-[4-(2-methoxyethoxy)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione.

Molecular Properties

Compound Name(4Z,6R)-4-[amino-[4-(2-methoxyethoxy)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
PubChem CID168909699
Molecular FormulaC26H38N4O5
Molecular Weight486.61 g/mol
Exact Mass486.28
IUPAC Name(4Z,6R)-4-[amino-[4-(2-methoxyethoxy)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
SMILESCOCCOc1cc(O[C@@H](C)[C@@H]2CCCN2C)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1
InChIInChI=1S/C26H38N4O5/c1-17(19-9-7-13-30(19)2)35-22-16-21(34-15-14-33-3)28-25(29-22)23(27)18-8-6-12-26(24(18)32)11-5-4-10-20(26)31/h16-17,19H,4-15,27H2,1-3H3/b23-18-/t17-,19-,26+/m0/s1
InChIKeyLGJCYKQROQPQKJ-LTGMABTQSA-N
XLogP2.92
TPSA116.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-methoxyethoxy)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The IUPAC name of (4Z,6R)-4-[amino-[4-(2-methoxyethoxy)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (CID 168909699) is (4Z,6R)-4-[amino-[4-(2-methoxyethoxy)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione.
What is the SMILES notation for (4Z,6R)-4-[amino-[4-(2-methoxyethoxy)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The canonical SMILES for (4Z,6R)-4-[amino-[4-(2-methoxyethoxy)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is COCCOc1cc(O[C@@H](C)[C@@H]2CCCN2C)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1.
What is the InChIKey of (4Z,6R)-4-[amino-[4-(2-methoxyethoxy)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The InChIKey is LGJCYKQROQPQKJ-LTGMABTQSA-N. The full InChI is InChI=1S/C26H38N4O5/c1-17(19-9-7-13-30(19)2)35-22-16-21(34-15-14-33-3)28-25(29-22)23(27)18-8-6-12-26(24(18)32)11-5-4-10-20(26)31/h16-17,19H,4-15,27H2,1-3H3/b23-18-/t17-,19-,26+/m0/s1.
What are the key properties of (4Z,6R)-4-[amino-[4-(2-methoxyethoxy)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
(4Z,6R)-4-[amino-[4-(2-methoxyethoxy)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione has a molecular weight of 486.61 g/mol, XLogP of 2.92, 8 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-(2-methoxyethoxy)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is sourced from PubChem (CID 168909699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).