2-N-[4-(chloromethyl)-2-pyridinyl]-5-N-(4-fluorophenyl)-5-N-methyl-[1,3]thiazolo[5,4-b]pyridine-2,5-diamine

C19H15ClFN5S — CID 90954309

IUPAC2-N-[4-(chloromethyl)-2-pyridinyl]-5-N-(4-fluorophenyl)-5-N-methyl-[1,3]thiazolo[5,4-b]pyridine-2,5-diamine
SMILESCN(c1ccc(F)cc1)c1ccc2nc(Nc3cc(CCl)ccn3)sc2n1
InChIInChI=1S/C19H15ClFN5S/c1-26(14-4-2-13(21)3-5-14)17-7-6-15-18(25-17)27-19(23-15)24-16-10-12(11-20)8-9-22-16/h2-10H,11H2,1H3,(H,22,23,24)
InChIKeyHFGQUIMLNJJYOI-UHFFFAOYSA-N
MW399.88 g/mol
LogP5.48
Rot. Bonds5

About 2-N-[4-(chloromethyl)-2-pyridinyl]-5-N-(4-fluorophenyl)-5-N-methyl-[1,3]thiazolo[5,4-b]pyridine-2,5-diamine

2-N-[4-(chloromethyl)-2-pyridinyl]-5-N-(4-fluorophenyl)-5-N-methyl-[1,3]thiazolo[5,4-b]pyridine-2,5-diamine (PubChem CID 90954309) has the molecular formula C19H15ClFN5S and a molecular weight of 399.88 g/mol. Its IUPAC name is 2-N-[4-(chloromethyl)-2-pyridinyl]-5-N-(4-fluorophenyl)-5-N-methyl-[1,3]thiazolo[5,4-b]pyridine-2,5-diamine.

Molecular Properties

Compound Name2-N-[4-(chloromethyl)-2-pyridinyl]-5-N-(4-fluorophenyl)-5-N-methyl-[1,3]thiazolo[5,4-b]pyridine-2,5-diamine
PubChem CID90954309
Molecular FormulaC19H15ClFN5S
Molecular Weight399.88 g/mol
Exact Mass399.07
IUPAC Name2-N-[4-(chloromethyl)-2-pyridinyl]-5-N-(4-fluorophenyl)-5-N-methyl-[1,3]thiazolo[5,4-b]pyridine-2,5-diamine
SMILESCN(c1ccc(F)cc1)c1ccc2nc(Nc3cc(CCl)ccn3)sc2n1
InChIInChI=1S/C19H15ClFN5S/c1-26(14-4-2-13(21)3-5-14)17-7-6-15-18(25-17)27-19(23-15)24-16-10-12(11-20)8-9-22-16/h2-10H,11H2,1H3,(H,22,23,24)
InChIKeyHFGQUIMLNJJYOI-UHFFFAOYSA-N
XLogP5.48
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.88
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(chloromethyl)-2-pyridinyl]-5-N-(4-fluorophenyl)-5-N-methyl-[1,3]thiazolo[5,4-b]pyridine-2,5-diamine?
The IUPAC name of 2-N-[4-(chloromethyl)-2-pyridinyl]-5-N-(4-fluorophenyl)-5-N-methyl-[1,3]thiazolo[5,4-b]pyridine-2,5-diamine (CID 90954309) is 2-N-[4-(chloromethyl)-2-pyridinyl]-5-N-(4-fluorophenyl)-5-N-methyl-[1,3]thiazolo[5,4-b]pyridine-2,5-diamine.
What is the SMILES notation for 2-N-[4-(chloromethyl)-2-pyridinyl]-5-N-(4-fluorophenyl)-5-N-methyl-[1,3]thiazolo[5,4-b]pyridine-2,5-diamine?
The canonical SMILES for 2-N-[4-(chloromethyl)-2-pyridinyl]-5-N-(4-fluorophenyl)-5-N-methyl-[1,3]thiazolo[5,4-b]pyridine-2,5-diamine is CN(c1ccc(F)cc1)c1ccc2nc(Nc3cc(CCl)ccn3)sc2n1.
What is the InChIKey of 2-N-[4-(chloromethyl)-2-pyridinyl]-5-N-(4-fluorophenyl)-5-N-methyl-[1,3]thiazolo[5,4-b]pyridine-2,5-diamine?
The InChIKey is HFGQUIMLNJJYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN5S/c1-26(14-4-2-13(21)3-5-14)17-7-6-15-18(25-17)27-19(23-15)24-16-10-12(11-20)8-9-22-16/h2-10H,11H2,1H3,(H,22,23,24).
What are the key properties of 2-N-[4-(chloromethyl)-2-pyridinyl]-5-N-(4-fluorophenyl)-5-N-methyl-[1,3]thiazolo[5,4-b]pyridine-2,5-diamine?
2-N-[4-(chloromethyl)-2-pyridinyl]-5-N-(4-fluorophenyl)-5-N-methyl-[1,3]thiazolo[5,4-b]pyridine-2,5-diamine has a molecular weight of 399.88 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(chloromethyl)-2-pyridinyl]-5-N-(4-fluorophenyl)-5-N-methyl-[1,3]thiazolo[5,4-b]pyridine-2,5-diamine is sourced from PubChem (CID 90954309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).