7-[[6-ethyl-2-[(2S,4S)-4-fluoro-2-prop-2-enylhexoxy]-5-[4-(3-hydroxynaphthalen-1-yl)butyl]pyrimidin-4-yl]-propylamino]hept-1-en-3-one

C39H54FN3O3 — CID 146517224

IUPAC7-[[6-ethyl-2-[(2S,4S)-4-fluoro-2-prop-2-enylhexoxy]-5-[4-(3-hydroxynaphthalen-1-yl)butyl]pyrimidin-4-yl]-propylamino]hept-1-en-3-one
SMILESC=CC[C@H](COc1nc(CC)c(CCCCc2cc(O)cc3ccccc23)c(N(CCC)CCCCC(=O)C=C)n1)C[C@@H](F)CC
InChIInChI=1S/C39H54FN3O3/c1-6-17-29(25-32(40)8-3)28-46-39-41-37(10-5)36(38(42-39)43(23-7-2)24-16-15-20-33(44)9-4)22-14-12-19-31-27-34(45)26-30-18-11-13-21-35(30)31/h6,9,11,13,18,21,26-27,29,32,45H,1,4,7-8,10,12,14-17,19-20,22-25,28H2,2-3,5H3/t29-,32-/m0/s1
InChIKeyHMXOGDIWZZQMPJ-NYDCQLBNSA-N
MW631.88 g/mol
LogP9.31
Rot. Bonds23

About 7-[[6-ethyl-2-[(2S,4S)-4-fluoro-2-prop-2-enylhexoxy]-5-[4-(3-hydroxynaphthalen-1-yl)butyl]pyrimidin-4-yl]-propylamino]hept-1-en-3-one

7-[[6-ethyl-2-[(2S,4S)-4-fluoro-2-prop-2-enylhexoxy]-5-[4-(3-hydroxynaphthalen-1-yl)butyl]pyrimidin-4-yl]-propylamino]hept-1-en-3-one (PubChem CID 146517224) has the molecular formula C39H54FN3O3 and a molecular weight of 631.88 g/mol. Its IUPAC name is 7-[[6-ethyl-2-[(2S,4S)-4-fluoro-2-prop-2-enylhexoxy]-5-[4-(3-hydroxynaphthalen-1-yl)butyl]pyrimidin-4-yl]-propylamino]hept-1-en-3-one.

Molecular Properties

Compound Name7-[[6-ethyl-2-[(2S,4S)-4-fluoro-2-prop-2-enylhexoxy]-5-[4-(3-hydroxynaphthalen-1-yl)butyl]pyrimidin-4-yl]-propylamino]hept-1-en-3-one
PubChem CID146517224
Molecular FormulaC39H54FN3O3
Molecular Weight631.88 g/mol
Exact Mass631.41
IUPAC Name7-[[6-ethyl-2-[(2S,4S)-4-fluoro-2-prop-2-enylhexoxy]-5-[4-(3-hydroxynaphthalen-1-yl)butyl]pyrimidin-4-yl]-propylamino]hept-1-en-3-one
SMILESC=CC[C@H](COc1nc(CC)c(CCCCc2cc(O)cc3ccccc23)c(N(CCC)CCCCC(=O)C=C)n1)C[C@@H](F)CC
InChIInChI=1S/C39H54FN3O3/c1-6-17-29(25-32(40)8-3)28-46-39-41-37(10-5)36(38(42-39)43(23-7-2)24-16-15-20-33(44)9-4)22-14-12-19-31-27-34(45)26-30-18-11-13-21-35(30)31/h6,9,11,13,18,21,26-27,29,32,45H,1,4,7-8,10,12,14-17,19-20,22-25,28H2,2-3,5H3/t29-,32-/m0/s1
InChIKeyHMXOGDIWZZQMPJ-NYDCQLBNSA-N
XLogP9.31
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.88
LogP ≤ 59.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[[6-ethyl-2-[(2S,4S)-4-fluoro-2-prop-2-enylhexoxy]-5-[4-(3-hydroxynaphthalen-1-yl)butyl]pyrimidin-4-yl]-propylamino]hept-1-en-3-one 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 7-[[6-ethyl-2-[(2S,4S)-4-fluoro-2-prop-2-enylhexoxy]-5-[4-(3-hydroxynaphthalen-1-yl)butyl]pyrimidin-4-yl]-propylamino]hept-1-en-3-one?
The IUPAC name of 7-[[6-ethyl-2-[(2S,4S)-4-fluoro-2-prop-2-enylhexoxy]-5-[4-(3-hydroxynaphthalen-1-yl)butyl]pyrimidin-4-yl]-propylamino]hept-1-en-3-one (CID 146517224) is 7-[[6-ethyl-2-[(2S,4S)-4-fluoro-2-prop-2-enylhexoxy]-5-[4-(3-hydroxynaphthalen-1-yl)butyl]pyrimidin-4-yl]-propylamino]hept-1-en-3-one.
What is the SMILES notation for 7-[[6-ethyl-2-[(2S,4S)-4-fluoro-2-prop-2-enylhexoxy]-5-[4-(3-hydroxynaphthalen-1-yl)butyl]pyrimidin-4-yl]-propylamino]hept-1-en-3-one?
The canonical SMILES for 7-[[6-ethyl-2-[(2S,4S)-4-fluoro-2-prop-2-enylhexoxy]-5-[4-(3-hydroxynaphthalen-1-yl)butyl]pyrimidin-4-yl]-propylamino]hept-1-en-3-one is C=CC[C@H](COc1nc(CC)c(CCCCc2cc(O)cc3ccccc23)c(N(CCC)CCCCC(=O)C=C)n1)C[C@@H](F)CC.
What is the InChIKey of 7-[[6-ethyl-2-[(2S,4S)-4-fluoro-2-prop-2-enylhexoxy]-5-[4-(3-hydroxynaphthalen-1-yl)butyl]pyrimidin-4-yl]-propylamino]hept-1-en-3-one?
The InChIKey is HMXOGDIWZZQMPJ-NYDCQLBNSA-N. The full InChI is InChI=1S/C39H54FN3O3/c1-6-17-29(25-32(40)8-3)28-46-39-41-37(10-5)36(38(42-39)43(23-7-2)24-16-15-20-33(44)9-4)22-14-12-19-31-27-34(45)26-30-18-11-13-21-35(30)31/h6,9,11,13,18,21,26-27,29,32,45H,1,4,7-8,10,12,14-17,19-20,22-25,28H2,2-3,5H3/t29-,32-/m0/s1.
What are the key properties of 7-[[6-ethyl-2-[(2S,4S)-4-fluoro-2-prop-2-enylhexoxy]-5-[4-(3-hydroxynaphthalen-1-yl)butyl]pyrimidin-4-yl]-propylamino]hept-1-en-3-one?
7-[[6-ethyl-2-[(2S,4S)-4-fluoro-2-prop-2-enylhexoxy]-5-[4-(3-hydroxynaphthalen-1-yl)butyl]pyrimidin-4-yl]-propylamino]hept-1-en-3-one has a molecular weight of 631.88 g/mol, XLogP of 9.31, 23 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[6-ethyl-2-[(2S,4S)-4-fluoro-2-prop-2-enylhexoxy]-5-[4-(3-hydroxynaphthalen-1-yl)butyl]pyrimidin-4-yl]-propylamino]hept-1-en-3-one is sourced from PubChem (CID 146517224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).