4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-prop-1-en-2-ylpyrazol-3-yl]pyrimidin-4-yl]thiomorpholine

C21H21F2N5S — CID 144886577

IUPAC4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-prop-1-en-2-ylpyrazol-3-yl]pyrimidin-4-yl]thiomorpholine
SMILESC=C(C)c1cc(-c2ncc(F)c(N3CCSCC3)n2)nn1Cc1ccccc1F
InChIInChI=1S/C21H21F2N5S/c1-14(2)19-11-18(26-28(19)13-15-5-3-4-6-16(15)22)20-24-12-17(23)21(25-20)27-7-9-29-10-8-27/h3-6,11-12H,1,7-10,13H2,2H3
InChIKeyROJUBWWHKUYHCB-UHFFFAOYSA-N
MW413.50 g/mol
LogP4.25
Rot. Bonds5

About 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-prop-1-en-2-ylpyrazol-3-yl]pyrimidin-4-yl]thiomorpholine

4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-prop-1-en-2-ylpyrazol-3-yl]pyrimidin-4-yl]thiomorpholine (PubChem CID 144886577) has the molecular formula C21H21F2N5S and a molecular weight of 413.50 g/mol. Its IUPAC name is 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-prop-1-en-2-ylpyrazol-3-yl]pyrimidin-4-yl]thiomorpholine.

Molecular Properties

Compound Name4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-prop-1-en-2-ylpyrazol-3-yl]pyrimidin-4-yl]thiomorpholine
PubChem CID144886577
Molecular FormulaC21H21F2N5S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC Name4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-prop-1-en-2-ylpyrazol-3-yl]pyrimidin-4-yl]thiomorpholine
SMILESC=C(C)c1cc(-c2ncc(F)c(N3CCSCC3)n2)nn1Cc1ccccc1F
InChIInChI=1S/C21H21F2N5S/c1-14(2)19-11-18(26-28(19)13-15-5-3-4-6-16(15)22)20-24-12-17(23)21(25-20)27-7-9-29-10-8-27/h3-6,11-12H,1,7-10,13H2,2H3
InChIKeyROJUBWWHKUYHCB-UHFFFAOYSA-N
XLogP4.25
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-prop-1-en-2-ylpyrazol-3-yl]pyrimidin-4-yl]thiomorpholine 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 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-prop-1-en-2-ylpyrazol-3-yl]pyrimidin-4-yl]thiomorpholine?
The IUPAC name of 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-prop-1-en-2-ylpyrazol-3-yl]pyrimidin-4-yl]thiomorpholine (CID 144886577) is 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-prop-1-en-2-ylpyrazol-3-yl]pyrimidin-4-yl]thiomorpholine.
What is the SMILES notation for 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-prop-1-en-2-ylpyrazol-3-yl]pyrimidin-4-yl]thiomorpholine?
The canonical SMILES for 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-prop-1-en-2-ylpyrazol-3-yl]pyrimidin-4-yl]thiomorpholine is C=C(C)c1cc(-c2ncc(F)c(N3CCSCC3)n2)nn1Cc1ccccc1F.
What is the InChIKey of 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-prop-1-en-2-ylpyrazol-3-yl]pyrimidin-4-yl]thiomorpholine?
The InChIKey is ROJUBWWHKUYHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5S/c1-14(2)19-11-18(26-28(19)13-15-5-3-4-6-16(15)22)20-24-12-17(23)21(25-20)27-7-9-29-10-8-27/h3-6,11-12H,1,7-10,13H2,2H3.
What are the key properties of 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-prop-1-en-2-ylpyrazol-3-yl]pyrimidin-4-yl]thiomorpholine?
4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-prop-1-en-2-ylpyrazol-3-yl]pyrimidin-4-yl]thiomorpholine has a molecular weight of 413.50 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-prop-1-en-2-ylpyrazol-3-yl]pyrimidin-4-yl]thiomorpholine is sourced from PubChem (CID 144886577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).