(7S)-7-[[6-ethyl-5-[4-(2-fluoro-6-hydroxyphenyl)butyl]-2-[(2S)-2-methylhexoxy]pyrimidin-4-yl]-propylamino]oct-1-en-3-one

C34H52FN3O3 — CID 146517337

IUPAC(7S)-7-[[6-ethyl-5-[4-(2-fluoro-6-hydroxyphenyl)butyl]-2-[(2S)-2-methylhexoxy]pyrimidin-4-yl]-propylamino]oct-1-en-3-one
SMILESC=CC(=O)CCC[C@H](C)N(CCC)c1nc(OC[C@@H](C)CCCC)nc(CC)c1CCCCc1c(O)cccc1F
InChIInChI=1S/C34H52FN3O3/c1-7-11-16-25(5)24-41-34-36-31(10-4)29(20-13-12-19-28-30(35)21-15-22-32(28)40)33(37-34)38(23-8-2)26(6)17-14-18-27(39)9-3/h9,15,21-22,25-26,40H,3,7-8,10-14,16-20,23-24H2,1-2,4-6H3/t25-,26-/m0/s1
InChIKeySNAZEEFWSSFXFW-UIOOFZCWSA-N
MW569.81 g/mol
LogP8.18
Rot. Bonds21

About (7S)-7-[[6-ethyl-5-[4-(2-fluoro-6-hydroxyphenyl)butyl]-2-[(2S)-2-methylhexoxy]pyrimidin-4-yl]-propylamino]oct-1-en-3-one

(7S)-7-[[6-ethyl-5-[4-(2-fluoro-6-hydroxyphenyl)butyl]-2-[(2S)-2-methylhexoxy]pyrimidin-4-yl]-propylamino]oct-1-en-3-one (PubChem CID 146517337) has the molecular formula C34H52FN3O3 and a molecular weight of 569.81 g/mol. Its IUPAC name is (7S)-7-[[6-ethyl-5-[4-(2-fluoro-6-hydroxyphenyl)butyl]-2-[(2S)-2-methylhexoxy]pyrimidin-4-yl]-propylamino]oct-1-en-3-one.

Molecular Properties

Compound Name(7S)-7-[[6-ethyl-5-[4-(2-fluoro-6-hydroxyphenyl)butyl]-2-[(2S)-2-methylhexoxy]pyrimidin-4-yl]-propylamino]oct-1-en-3-one
PubChem CID146517337
Molecular FormulaC34H52FN3O3
Molecular Weight569.81 g/mol
Exact Mass569.40
IUPAC Name(7S)-7-[[6-ethyl-5-[4-(2-fluoro-6-hydroxyphenyl)butyl]-2-[(2S)-2-methylhexoxy]pyrimidin-4-yl]-propylamino]oct-1-en-3-one
SMILESC=CC(=O)CCC[C@H](C)N(CCC)c1nc(OC[C@@H](C)CCCC)nc(CC)c1CCCCc1c(O)cccc1F
InChIInChI=1S/C34H52FN3O3/c1-7-11-16-25(5)24-41-34-36-31(10-4)29(20-13-12-19-28-30(35)21-15-22-32(28)40)33(37-34)38(23-8-2)26(6)17-14-18-27(39)9-3/h9,15,21-22,25-26,40H,3,7-8,10-14,16-20,23-24H2,1-2,4-6H3/t25-,26-/m0/s1
InChIKeySNAZEEFWSSFXFW-UIOOFZCWSA-N
XLogP8.18
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.81
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-[[6-ethyl-5-[4-(2-fluoro-6-hydroxyphenyl)butyl]-2-[(2S)-2-methylhexoxy]pyrimidin-4-yl]-propylamino]oct-1-en-3-one?
The IUPAC name of (7S)-7-[[6-ethyl-5-[4-(2-fluoro-6-hydroxyphenyl)butyl]-2-[(2S)-2-methylhexoxy]pyrimidin-4-yl]-propylamino]oct-1-en-3-one (CID 146517337) is (7S)-7-[[6-ethyl-5-[4-(2-fluoro-6-hydroxyphenyl)butyl]-2-[(2S)-2-methylhexoxy]pyrimidin-4-yl]-propylamino]oct-1-en-3-one.
What is the SMILES notation for (7S)-7-[[6-ethyl-5-[4-(2-fluoro-6-hydroxyphenyl)butyl]-2-[(2S)-2-methylhexoxy]pyrimidin-4-yl]-propylamino]oct-1-en-3-one?
The canonical SMILES for (7S)-7-[[6-ethyl-5-[4-(2-fluoro-6-hydroxyphenyl)butyl]-2-[(2S)-2-methylhexoxy]pyrimidin-4-yl]-propylamino]oct-1-en-3-one is C=CC(=O)CCC[C@H](C)N(CCC)c1nc(OC[C@@H](C)CCCC)nc(CC)c1CCCCc1c(O)cccc1F.
What is the InChIKey of (7S)-7-[[6-ethyl-5-[4-(2-fluoro-6-hydroxyphenyl)butyl]-2-[(2S)-2-methylhexoxy]pyrimidin-4-yl]-propylamino]oct-1-en-3-one?
The InChIKey is SNAZEEFWSSFXFW-UIOOFZCWSA-N. The full InChI is InChI=1S/C34H52FN3O3/c1-7-11-16-25(5)24-41-34-36-31(10-4)29(20-13-12-19-28-30(35)21-15-22-32(28)40)33(37-34)38(23-8-2)26(6)17-14-18-27(39)9-3/h9,15,21-22,25-26,40H,3,7-8,10-14,16-20,23-24H2,1-2,4-6H3/t25-,26-/m0/s1.
What are the key properties of (7S)-7-[[6-ethyl-5-[4-(2-fluoro-6-hydroxyphenyl)butyl]-2-[(2S)-2-methylhexoxy]pyrimidin-4-yl]-propylamino]oct-1-en-3-one?
(7S)-7-[[6-ethyl-5-[4-(2-fluoro-6-hydroxyphenyl)butyl]-2-[(2S)-2-methylhexoxy]pyrimidin-4-yl]-propylamino]oct-1-en-3-one has a molecular weight of 569.81 g/mol, XLogP of 8.18, 21 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[[6-ethyl-5-[4-(2-fluoro-6-hydroxyphenyl)butyl]-2-[(2S)-2-methylhexoxy]pyrimidin-4-yl]-propylamino]oct-1-en-3-one is sourced from PubChem (CID 146517337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).