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

C34H52FN3O3 — CID 146478310

IUPAC7-[[(2S)-butan-2-yl]-[6-ethyl-5-[4-(2-fluoro-6-hydroxyphenyl)butyl]-2-[(2S)-2-methylhexoxy]pyrimidin-4-yl]amino]hept-1-en-3-one
SMILESC=CC(=O)CCCCN(c1nc(OC[C@@H](C)CCCC)nc(CC)c1CCCCc1c(O)cccc1F)[C@@H](C)CC
InChIInChI=1S/C34H52FN3O3/c1-7-11-17-25(5)24-41-34-36-31(10-4)29(20-13-12-19-28-30(35)21-16-22-32(28)40)33(37-34)38(26(6)8-2)23-15-14-18-27(39)9-3/h9,16,21-22,25-26,40H,3,7-8,10-15,17-20,23-24H2,1-2,4-6H3/t25-,26-/m0/s1
InChIKeyGTWANMIEYPPTTL-UIOOFZCWSA-N
MW569.81 g/mol
LogP8.18
Rot. Bonds21

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

7-[[(2S)-butan-2-yl]-[6-ethyl-5-[4-(2-fluoro-6-hydroxyphenyl)butyl]-2-[(2S)-2-methylhexoxy]pyrimidin-4-yl]amino]hept-1-en-3-one (PubChem CID 146478310) has the molecular formula C34H52FN3O3 and a molecular weight of 569.81 g/mol. Its IUPAC name is 7-[[(2S)-butan-2-yl]-[6-ethyl-5-[4-(2-fluoro-6-hydroxyphenyl)butyl]-2-[(2S)-2-methylhexoxy]pyrimidin-4-yl]amino]hept-1-en-3-one.

Molecular Properties

Compound Name7-[[(2S)-butan-2-yl]-[6-ethyl-5-[4-(2-fluoro-6-hydroxyphenyl)butyl]-2-[(2S)-2-methylhexoxy]pyrimidin-4-yl]amino]hept-1-en-3-one
PubChem CID146478310
Molecular FormulaC34H52FN3O3
Molecular Weight569.81 g/mol
Exact Mass569.40
IUPAC Name7-[[(2S)-butan-2-yl]-[6-ethyl-5-[4-(2-fluoro-6-hydroxyphenyl)butyl]-2-[(2S)-2-methylhexoxy]pyrimidin-4-yl]amino]hept-1-en-3-one
SMILESC=CC(=O)CCCCN(c1nc(OC[C@@H](C)CCCC)nc(CC)c1CCCCc1c(O)cccc1F)[C@@H](C)CC
InChIInChI=1S/C34H52FN3O3/c1-7-11-17-25(5)24-41-34-36-31(10-4)29(20-13-12-19-28-30(35)21-16-22-32(28)40)33(37-34)38(26(6)8-2)23-15-14-18-27(39)9-3/h9,16,21-22,25-26,40H,3,7-8,10-15,17-20,23-24H2,1-2,4-6H3/t25-,26-/m0/s1
InChIKeyGTWANMIEYPPTTL-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 7-[[(2S)-butan-2-yl]-[6-ethyl-5-[4-(2-fluoro-6-hydroxyphenyl)butyl]-2-[(2S)-2-methylhexoxy]pyrimidin-4-yl]amino]hept-1-en-3-one?
The IUPAC name of 7-[[(2S)-butan-2-yl]-[6-ethyl-5-[4-(2-fluoro-6-hydroxyphenyl)butyl]-2-[(2S)-2-methylhexoxy]pyrimidin-4-yl]amino]hept-1-en-3-one (CID 146478310) is 7-[[(2S)-butan-2-yl]-[6-ethyl-5-[4-(2-fluoro-6-hydroxyphenyl)butyl]-2-[(2S)-2-methylhexoxy]pyrimidin-4-yl]amino]hept-1-en-3-one.
What is the SMILES notation for 7-[[(2S)-butan-2-yl]-[6-ethyl-5-[4-(2-fluoro-6-hydroxyphenyl)butyl]-2-[(2S)-2-methylhexoxy]pyrimidin-4-yl]amino]hept-1-en-3-one?
The canonical SMILES for 7-[[(2S)-butan-2-yl]-[6-ethyl-5-[4-(2-fluoro-6-hydroxyphenyl)butyl]-2-[(2S)-2-methylhexoxy]pyrimidin-4-yl]amino]hept-1-en-3-one is C=CC(=O)CCCCN(c1nc(OC[C@@H](C)CCCC)nc(CC)c1CCCCc1c(O)cccc1F)[C@@H](C)CC.
What is the InChIKey of 7-[[(2S)-butan-2-yl]-[6-ethyl-5-[4-(2-fluoro-6-hydroxyphenyl)butyl]-2-[(2S)-2-methylhexoxy]pyrimidin-4-yl]amino]hept-1-en-3-one?
The InChIKey is GTWANMIEYPPTTL-UIOOFZCWSA-N. The full InChI is InChI=1S/C34H52FN3O3/c1-7-11-17-25(5)24-41-34-36-31(10-4)29(20-13-12-19-28-30(35)21-16-22-32(28)40)33(37-34)38(26(6)8-2)23-15-14-18-27(39)9-3/h9,16,21-22,25-26,40H,3,7-8,10-15,17-20,23-24H2,1-2,4-6H3/t25-,26-/m0/s1.
What are the key properties of 7-[[(2S)-butan-2-yl]-[6-ethyl-5-[4-(2-fluoro-6-hydroxyphenyl)butyl]-2-[(2S)-2-methylhexoxy]pyrimidin-4-yl]amino]hept-1-en-3-one?
7-[[(2S)-butan-2-yl]-[6-ethyl-5-[4-(2-fluoro-6-hydroxyphenyl)butyl]-2-[(2S)-2-methylhexoxy]pyrimidin-4-yl]amino]hept-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 7-[[(2S)-butan-2-yl]-[6-ethyl-5-[4-(2-fluoro-6-hydroxyphenyl)butyl]-2-[(2S)-2-methylhexoxy]pyrimidin-4-yl]amino]hept-1-en-3-one is sourced from PubChem (CID 146478310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).