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

C26H27FN6O6 — CID 58457122

IUPAC(4R,6S,7S)-17-fluoro-13-[2-(2-methoxyethylamino)pyrimidin-4-yl]-4,6-dimethylspiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione
SMILESCOCCNc1nccc(-c2noc3c(F)c4c(cc23)CC2(C(=O)CC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)n1
InChIInChI=1S/C26H27FN6O6/c1-12-11-33-21-14(10-26(23(33)13(2)38-12)17(34)9-18(35)31-24(26)36)8-15-20(32-39-22(15)19(21)27)16-4-5-28-25(30-16)29-6-7-37-3/h4-5,8,12-13,23H,6-7,9-11H2,1-3H3,(H,28,29,30)(H,31,35,36)/t12-,13+,23-,26?/m1/s1
InChIKeyCOOSLEIJNOSQRO-PFGWLXJASA-N
MW538.54 g/mol
LogP1.62
Rot. Bonds5

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

(4R,6S,7S)-17-fluoro-13-[2-(2-methoxyethylamino)pyrimidin-4-yl]-4,6-dimethylspiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione (PubChem CID 58457122) has the molecular formula C26H27FN6O6 and a molecular weight of 538.54 g/mol. Its IUPAC name is (4R,6S,7S)-17-fluoro-13-[2-(2-methoxyethylamino)pyrimidin-4-yl]-4,6-dimethylspiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione.

Molecular Properties

Compound Name(4R,6S,7S)-17-fluoro-13-[2-(2-methoxyethylamino)pyrimidin-4-yl]-4,6-dimethylspiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione
PubChem CID58457122
Molecular FormulaC26H27FN6O6
Molecular Weight538.54 g/mol
Exact Mass538.20
IUPAC Name(4R,6S,7S)-17-fluoro-13-[2-(2-methoxyethylamino)pyrimidin-4-yl]-4,6-dimethylspiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione
SMILESCOCCNc1nccc(-c2noc3c(F)c4c(cc23)CC2(C(=O)CC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)n1
InChIInChI=1S/C26H27FN6O6/c1-12-11-33-21-14(10-26(23(33)13(2)38-12)17(34)9-18(35)31-24(26)36)8-15-20(32-39-22(15)19(21)27)16-4-5-28-25(30-16)29-6-7-37-3/h4-5,8,12-13,23H,6-7,9-11H2,1-3H3,(H,28,29,30)(H,31,35,36)/t12-,13+,23-,26?/m1/s1
InChIKeyCOOSLEIJNOSQRO-PFGWLXJASA-N
XLogP1.62
TPSA148.78 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.54
LogP ≤ 51.62
H-Bond Donors ≤ 52
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (4R,6S,7S)-17-fluoro-13-[2-(2-methoxyethylamino)pyrimidin-4-yl]-4,6-dimethylspiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione?
The IUPAC name of (4R,6S,7S)-17-fluoro-13-[2-(2-methoxyethylamino)pyrimidin-4-yl]-4,6-dimethylspiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione (CID 58457122) is (4R,6S,7S)-17-fluoro-13-[2-(2-methoxyethylamino)pyrimidin-4-yl]-4,6-dimethylspiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione.
What is the SMILES notation for (4R,6S,7S)-17-fluoro-13-[2-(2-methoxyethylamino)pyrimidin-4-yl]-4,6-dimethylspiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione?
The canonical SMILES for (4R,6S,7S)-17-fluoro-13-[2-(2-methoxyethylamino)pyrimidin-4-yl]-4,6-dimethylspiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione is COCCNc1nccc(-c2noc3c(F)c4c(cc23)CC2(C(=O)CC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)n1.
What is the InChIKey of (4R,6S,7S)-17-fluoro-13-[2-(2-methoxyethylamino)pyrimidin-4-yl]-4,6-dimethylspiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione?
The InChIKey is COOSLEIJNOSQRO-PFGWLXJASA-N. The full InChI is InChI=1S/C26H27FN6O6/c1-12-11-33-21-14(10-26(23(33)13(2)38-12)17(34)9-18(35)31-24(26)36)8-15-20(32-39-22(15)19(21)27)16-4-5-28-25(30-16)29-6-7-37-3/h4-5,8,12-13,23H,6-7,9-11H2,1-3H3,(H,28,29,30)(H,31,35,36)/t12-,13+,23-,26?/m1/s1.
What are the key properties of (4R,6S,7S)-17-fluoro-13-[2-(2-methoxyethylamino)pyrimidin-4-yl]-4,6-dimethylspiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione?
(4R,6S,7S)-17-fluoro-13-[2-(2-methoxyethylamino)pyrimidin-4-yl]-4,6-dimethylspiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione has a molecular weight of 538.54 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S,7S)-17-fluoro-13-[2-(2-methoxyethylamino)pyrimidin-4-yl]-4,6-dimethylspiro[5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene-8,3'-piperidine]-2',4',6'-trione is sourced from PubChem (CID 58457122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).