2-[[6-(2-aminoethylamino)-3-pyridinyl]amino]-7-(4-fluoro-3-methylanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile

C21H19FN8S — CID 89099286

IUPAC2-[[6-(2-aminoethylamino)-3-pyridinyl]amino]-7-(4-fluoro-3-methylanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
SMILESCc1cc(Nc2c(C#N)cnc3nc(Nc4ccc(NCCN)nc4)sc23)ccc1F
InChIInChI=1S/C21H19FN8S/c1-12-8-14(2-4-16(12)22)28-18-13(9-24)10-27-20-19(18)31-21(30-20)29-15-3-5-17(26-11-15)25-7-6-23/h2-5,8,10-11H,6-7,23H2,1H3,(H,25,26)(H2,27,28,29,30)
InChIKeyOENQGYJUDQALSZ-UHFFFAOYSA-N
MW434.50 g/mol
LogP4.26
Rot. Bonds7

About 2-[[6-(2-aminoethylamino)-3-pyridinyl]amino]-7-(4-fluoro-3-methylanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile

2-[[6-(2-aminoethylamino)-3-pyridinyl]amino]-7-(4-fluoro-3-methylanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile (PubChem CID 89099286) has the molecular formula C21H19FN8S and a molecular weight of 434.50 g/mol. Its IUPAC name is 2-[[6-(2-aminoethylamino)-3-pyridinyl]amino]-7-(4-fluoro-3-methylanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name2-[[6-(2-aminoethylamino)-3-pyridinyl]amino]-7-(4-fluoro-3-methylanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
PubChem CID89099286
Molecular FormulaC21H19FN8S
Molecular Weight434.50 g/mol
Exact Mass434.14
IUPAC Name2-[[6-(2-aminoethylamino)-3-pyridinyl]amino]-7-(4-fluoro-3-methylanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
SMILESCc1cc(Nc2c(C#N)cnc3nc(Nc4ccc(NCCN)nc4)sc23)ccc1F
InChIInChI=1S/C21H19FN8S/c1-12-8-14(2-4-16(12)22)28-18-13(9-24)10-27-20-19(18)31-21(30-20)29-15-3-5-17(26-11-15)25-7-6-23/h2-5,8,10-11H,6-7,23H2,1H3,(H,25,26)(H2,27,28,29,30)
InChIKeyOENQGYJUDQALSZ-UHFFFAOYSA-N
XLogP4.26
TPSA124.57 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2-aminoethylamino)-3-pyridinyl]amino]-7-(4-fluoro-3-methylanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
The IUPAC name of 2-[[6-(2-aminoethylamino)-3-pyridinyl]amino]-7-(4-fluoro-3-methylanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile (CID 89099286) is 2-[[6-(2-aminoethylamino)-3-pyridinyl]amino]-7-(4-fluoro-3-methylanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile.
What is the SMILES notation for 2-[[6-(2-aminoethylamino)-3-pyridinyl]amino]-7-(4-fluoro-3-methylanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
The canonical SMILES for 2-[[6-(2-aminoethylamino)-3-pyridinyl]amino]-7-(4-fluoro-3-methylanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile is Cc1cc(Nc2c(C#N)cnc3nc(Nc4ccc(NCCN)nc4)sc23)ccc1F.
What is the InChIKey of 2-[[6-(2-aminoethylamino)-3-pyridinyl]amino]-7-(4-fluoro-3-methylanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
The InChIKey is OENQGYJUDQALSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN8S/c1-12-8-14(2-4-16(12)22)28-18-13(9-24)10-27-20-19(18)31-21(30-20)29-15-3-5-17(26-11-15)25-7-6-23/h2-5,8,10-11H,6-7,23H2,1H3,(H,25,26)(H2,27,28,29,30).
What are the key properties of 2-[[6-(2-aminoethylamino)-3-pyridinyl]amino]-7-(4-fluoro-3-methylanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
2-[[6-(2-aminoethylamino)-3-pyridinyl]amino]-7-(4-fluoro-3-methylanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile has a molecular weight of 434.50 g/mol, XLogP of 4.26, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2-aminoethylamino)-3-pyridinyl]amino]-7-(4-fluoro-3-methylanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile is sourced from PubChem (CID 89099286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).