(4'R,6'S,7'S)-17'-fluoro-13'-[2-(2-methoxyethylamino)pyrimidin-4-yl]-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione

C25H26FN7O6 — CID 67433042

IUPAC(4'R,6'S,7'S)-17'-fluoro-13'-[2-(2-methoxyethylamino)pyrimidin-4-yl]-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
SMILESCOCCNc1nccc(-c2noc3c(F)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)n1
InChIInChI=1S/C25H26FN7O6/c1-11-10-33-18-13(9-25(20(33)12(2)38-11)21(34)30-24(36)31-22(25)35)8-14-17(32-39-19(14)16(18)26)15-4-5-27-23(29-15)28-6-7-37-3/h4-5,8,11-12,20H,6-7,9-10H2,1-3H3,(H,27,28,29)(H2,30,31,34,35,36)/t11-,12+,20-/m1/s1
InChIKeyLLXAFYKXFAACNG-XAAFQQQXSA-N
MW539.52 g/mol
LogP1.37
Rot. Bonds5

About (4'R,6'S,7'S)-17'-fluoro-13'-[2-(2-methoxyethylamino)pyrimidin-4-yl]-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione

(4'R,6'S,7'S)-17'-fluoro-13'-[2-(2-methoxyethylamino)pyrimidin-4-yl]-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione (PubChem CID 67433042) has the molecular formula C25H26FN7O6 and a molecular weight of 539.52 g/mol. Its IUPAC name is (4'R,6'S,7'S)-17'-fluoro-13'-[2-(2-methoxyethylamino)pyrimidin-4-yl]-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione.

Molecular Properties

Compound Name(4'R,6'S,7'S)-17'-fluoro-13'-[2-(2-methoxyethylamino)pyrimidin-4-yl]-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
PubChem CID67433042
Molecular FormulaC25H26FN7O6
Molecular Weight539.52 g/mol
Exact Mass539.19
IUPAC Name(4'R,6'S,7'S)-17'-fluoro-13'-[2-(2-methoxyethylamino)pyrimidin-4-yl]-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
SMILESCOCCNc1nccc(-c2noc3c(F)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)n1
InChIInChI=1S/C25H26FN7O6/c1-11-10-33-18-13(9-25(20(33)12(2)38-11)21(34)30-24(36)31-22(25)35)8-14-17(32-39-19(14)16(18)26)15-4-5-27-23(29-15)28-6-7-37-3/h4-5,8,11-12,20H,6-7,9-10H2,1-3H3,(H,27,28,29)(H2,30,31,34,35,36)/t11-,12+,20-/m1/s1
InChIKeyLLXAFYKXFAACNG-XAAFQQQXSA-N
XLogP1.37
TPSA160.81 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.52
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (4'R,6'S,7'S)-17'-fluoro-13'-[2-(2-methoxyethylamino)pyrimidin-4-yl]-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4'R,6'S,7'S)-17'-fluoro-13'-[2-(2-methoxyethylamino)pyrimidin-4-yl]-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione?
The IUPAC name of (4'R,6'S,7'S)-17'-fluoro-13'-[2-(2-methoxyethylamino)pyrimidin-4-yl]-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione (CID 67433042) is (4'R,6'S,7'S)-17'-fluoro-13'-[2-(2-methoxyethylamino)pyrimidin-4-yl]-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione.
What is the SMILES notation for (4'R,6'S,7'S)-17'-fluoro-13'-[2-(2-methoxyethylamino)pyrimidin-4-yl]-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione?
The canonical SMILES for (4'R,6'S,7'S)-17'-fluoro-13'-[2-(2-methoxyethylamino)pyrimidin-4-yl]-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione is COCCNc1nccc(-c2noc3c(F)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)n1.
What is the InChIKey of (4'R,6'S,7'S)-17'-fluoro-13'-[2-(2-methoxyethylamino)pyrimidin-4-yl]-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione?
The InChIKey is LLXAFYKXFAACNG-XAAFQQQXSA-N. The full InChI is InChI=1S/C25H26FN7O6/c1-11-10-33-18-13(9-25(20(33)12(2)38-11)21(34)30-24(36)31-22(25)35)8-14-17(32-39-19(14)16(18)26)15-4-5-27-23(29-15)28-6-7-37-3/h4-5,8,11-12,20H,6-7,9-10H2,1-3H3,(H,27,28,29)(H2,30,31,34,35,36)/t11-,12+,20-/m1/s1.
What are the key properties of (4'R,6'S,7'S)-17'-fluoro-13'-[2-(2-methoxyethylamino)pyrimidin-4-yl]-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione?
(4'R,6'S,7'S)-17'-fluoro-13'-[2-(2-methoxyethylamino)pyrimidin-4-yl]-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione has a molecular weight of 539.52 g/mol, XLogP of 1.37, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4'R,6'S,7'S)-17'-fluoro-13'-[2-(2-methoxyethylamino)pyrimidin-4-yl]-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione is sourced from PubChem (CID 67433042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).