1-[4-[5-(3-fluorophenyl)-2-(2-methoxyethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one

C24H26FN5O2S — CID 74501673

IUPAC1-[4-[5-(3-fluorophenyl)-2-(2-methoxyethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one
SMILESCOCCSc1ncc(-c2cccc(F)c2)c(C2CCN(C(=O)C=Cc3cnc[nH]3)CC2)n1
InChIInChI=1S/C24H26FN5O2S/c1-32-11-12-33-24-27-15-21(18-3-2-4-19(25)13-18)23(29-24)17-7-9-30(10-8-17)22(31)6-5-20-14-26-16-28-20/h2-6,13-17H,7-12H2,1H3,(H,26,28)
InChIKeyONEZQFOKXZDCPI-UHFFFAOYSA-N
MW467.57 g/mol
LogP4.16
Rot. Bonds8

About 1-[4-[5-(3-fluorophenyl)-2-(2-methoxyethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one

1-[4-[5-(3-fluorophenyl)-2-(2-methoxyethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one (PubChem CID 74501673) has the molecular formula C24H26FN5O2S and a molecular weight of 467.57 g/mol. Its IUPAC name is 1-[4-[5-(3-fluorophenyl)-2-(2-methoxyethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[5-(3-fluorophenyl)-2-(2-methoxyethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one
PubChem CID74501673
Molecular FormulaC24H26FN5O2S
Molecular Weight467.57 g/mol
Exact Mass467.18
IUPAC Name1-[4-[5-(3-fluorophenyl)-2-(2-methoxyethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one
SMILESCOCCSc1ncc(-c2cccc(F)c2)c(C2CCN(C(=O)C=Cc3cnc[nH]3)CC2)n1
InChIInChI=1S/C24H26FN5O2S/c1-32-11-12-33-24-27-15-21(18-3-2-4-19(25)13-18)23(29-24)17-7-9-30(10-8-17)22(31)6-5-20-14-26-16-28-20/h2-6,13-17H,7-12H2,1H3,(H,26,28)
InChIKeyONEZQFOKXZDCPI-UHFFFAOYSA-N
XLogP4.16
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.16
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 1-[4-[5-(3-fluorophenyl)-2-(2-methoxyethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one?
The IUPAC name of 1-[4-[5-(3-fluorophenyl)-2-(2-methoxyethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one (CID 74501673) is 1-[4-[5-(3-fluorophenyl)-2-(2-methoxyethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-[5-(3-fluorophenyl)-2-(2-methoxyethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 1-[4-[5-(3-fluorophenyl)-2-(2-methoxyethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one is COCCSc1ncc(-c2cccc(F)c2)c(C2CCN(C(=O)C=Cc3cnc[nH]3)CC2)n1.
What is the InChIKey of 1-[4-[5-(3-fluorophenyl)-2-(2-methoxyethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one?
The InChIKey is ONEZQFOKXZDCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O2S/c1-32-11-12-33-24-27-15-21(18-3-2-4-19(25)13-18)23(29-24)17-7-9-30(10-8-17)22(31)6-5-20-14-26-16-28-20/h2-6,13-17H,7-12H2,1H3,(H,26,28).
What are the key properties of 1-[4-[5-(3-fluorophenyl)-2-(2-methoxyethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one?
1-[4-[5-(3-fluorophenyl)-2-(2-methoxyethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one has a molecular weight of 467.57 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(3-fluorophenyl)-2-(2-methoxyethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 74501673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).