(1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-(pyrimidin-2-ylamino)-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-ol

C26H30N4OS — CID 164889635

IUPAC(1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-(pyrimidin-2-ylamino)-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-ol
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3CC=C4c5nc(Nc6ncccn6)sc5CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C26H30N4OS/c1-4-26(31)13-9-18-16-6-7-19-21-20(32-23(29-21)30-22-27-14-5-15-28-22)10-11-24(19,2)17(16)8-12-25(18,26)3/h1,5,7,14-18,31H,6,8-13H2,2-3H3,(H,27,28,29,30)/t16-,17+,18+,24-,25+,26+/m1/s1
InChIKeyXEZUQWHUJICURF-OYXDEKHKSA-N
MW446.62 g/mol
LogP5.22
Rot. Bonds2

About (1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-(pyrimidin-2-ylamino)-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-ol

(1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-(pyrimidin-2-ylamino)-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-ol (PubChem CID 164889635) has the molecular formula C26H30N4OS and a molecular weight of 446.62 g/mol. Its IUPAC name is (1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-(pyrimidin-2-ylamino)-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-ol.

Molecular Properties

Compound Name(1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-(pyrimidin-2-ylamino)-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-ol
PubChem CID164889635
Molecular FormulaC26H30N4OS
Molecular Weight446.62 g/mol
Exact Mass446.21
IUPAC Name(1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-(pyrimidin-2-ylamino)-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-ol
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3CC=C4c5nc(Nc6ncccn6)sc5CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C26H30N4OS/c1-4-26(31)13-9-18-16-6-7-19-21-20(32-23(29-21)30-22-27-14-5-15-28-22)10-11-24(19,2)17(16)8-12-25(18,26)3/h1,5,7,14-18,31H,6,8-13H2,2-3H3,(H,27,28,29,30)/t16-,17+,18+,24-,25+,26+/m1/s1
InChIKeyXEZUQWHUJICURF-OYXDEKHKSA-N
XLogP5.22
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.62
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-(pyrimidin-2-ylamino)-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-(pyrimidin-2-ylamino)-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-ol?
The IUPAC name of (1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-(pyrimidin-2-ylamino)-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-ol (CID 164889635) is (1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-(pyrimidin-2-ylamino)-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-ol.
What is the SMILES notation for (1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-(pyrimidin-2-ylamino)-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-ol?
The canonical SMILES for (1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-(pyrimidin-2-ylamino)-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-ol is C#C[C@]1(O)CC[C@H]2[C@@H]3CC=C4c5nc(Nc6ncccn6)sc5CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-(pyrimidin-2-ylamino)-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-ol?
The InChIKey is XEZUQWHUJICURF-OYXDEKHKSA-N. The full InChI is InChI=1S/C26H30N4OS/c1-4-26(31)13-9-18-16-6-7-19-21-20(32-23(29-21)30-22-27-14-5-15-28-22)10-11-24(19,2)17(16)8-12-25(18,26)3/h1,5,7,14-18,31H,6,8-13H2,2-3H3,(H,27,28,29,30)/t16-,17+,18+,24-,25+,26+/m1/s1.
What are the key properties of (1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-(pyrimidin-2-ylamino)-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-ol?
(1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-(pyrimidin-2-ylamino)-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-ol has a molecular weight of 446.62 g/mol, XLogP of 5.22, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-(pyrimidin-2-ylamino)-6-thia-8-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),7,10-trien-17-ol is sourced from PubChem (CID 164889635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).