5-[[3-fluoro-3-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-N-methyl-1,3-thiazol-2-amine

C14H17F2N5S — CID 139500782

IUPAC5-[[3-fluoro-3-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-N-methyl-1,3-thiazol-2-amine
SMILESCNc1ncc(CN2CCC(F)(Cc3ncc(F)cn3)C2)s1
InChIInChI=1S/C14H17F2N5S/c1-17-13-20-7-11(22-13)8-21-3-2-14(16,9-21)4-12-18-5-10(15)6-19-12/h5-7H,2-4,8-9H2,1H3,(H,17,20)
InChIKeyZTMCMCWKOLTQRT-UHFFFAOYSA-N
MW325.39 g/mol
LogP2.27
Rot. Bonds5

About 5-[[3-fluoro-3-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-N-methyl-1,3-thiazol-2-amine

5-[[3-fluoro-3-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-N-methyl-1,3-thiazol-2-amine (PubChem CID 139500782) has the molecular formula C14H17F2N5S and a molecular weight of 325.39 g/mol. Its IUPAC name is 5-[[3-fluoro-3-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-N-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[[3-fluoro-3-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-N-methyl-1,3-thiazol-2-amine
PubChem CID139500782
Molecular FormulaC14H17F2N5S
Molecular Weight325.39 g/mol
Exact Mass325.12
IUPAC Name5-[[3-fluoro-3-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-N-methyl-1,3-thiazol-2-amine
SMILESCNc1ncc(CN2CCC(F)(Cc3ncc(F)cn3)C2)s1
InChIInChI=1S/C14H17F2N5S/c1-17-13-20-7-11(22-13)8-21-3-2-14(16,9-21)4-12-18-5-10(15)6-19-12/h5-7H,2-4,8-9H2,1H3,(H,17,20)
InChIKeyZTMCMCWKOLTQRT-UHFFFAOYSA-N
XLogP2.27
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-fluoro-3-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-N-methyl-1,3-thiazol-2-amine?
The IUPAC name of 5-[[3-fluoro-3-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-N-methyl-1,3-thiazol-2-amine (CID 139500782) is 5-[[3-fluoro-3-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-N-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[[3-fluoro-3-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-N-methyl-1,3-thiazol-2-amine?
The canonical SMILES for 5-[[3-fluoro-3-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-N-methyl-1,3-thiazol-2-amine is CNc1ncc(CN2CCC(F)(Cc3ncc(F)cn3)C2)s1.
What is the InChIKey of 5-[[3-fluoro-3-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-N-methyl-1,3-thiazol-2-amine?
The InChIKey is ZTMCMCWKOLTQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N5S/c1-17-13-20-7-11(22-13)8-21-3-2-14(16,9-21)4-12-18-5-10(15)6-19-12/h5-7H,2-4,8-9H2,1H3,(H,17,20).
What are the key properties of 5-[[3-fluoro-3-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-N-methyl-1,3-thiazol-2-amine?
5-[[3-fluoro-3-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-N-methyl-1,3-thiazol-2-amine has a molecular weight of 325.39 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-fluoro-3-[(5-fluoropyrimidin-2-yl)methyl]pyrrolidin-1-yl]methyl]-N-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 139500782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).