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

C20H16ClFN8S — CID 58612255

IUPAC2-[[6-(2-aminoethylamino)-3-pyridinyl]amino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
SMILESN#Cc1cnc2nc(Nc3ccc(NCCN)nc3)sc2c1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H16ClFN8S/c21-14-7-12(1-3-15(14)22)28-17-11(8-24)9-27-19-18(17)31-20(30-19)29-13-2-4-16(26-10-13)25-6-5-23/h1-4,7,9-10H,5-6,23H2,(H,25,26)(H2,27,28,29,30)
InChIKeyYMYMVBVAMKFNJN-UHFFFAOYSA-N
MW454.92 g/mol
LogP4.61
Rot. Bonds7

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

2-[[6-(2-aminoethylamino)-3-pyridinyl]amino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile (PubChem CID 58612255) has the molecular formula C20H16ClFN8S and a molecular weight of 454.92 g/mol. Its IUPAC name is 2-[[6-(2-aminoethylamino)-3-pyridinyl]amino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name2-[[6-(2-aminoethylamino)-3-pyridinyl]amino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
PubChem CID58612255
Molecular FormulaC20H16ClFN8S
Molecular Weight454.92 g/mol
Exact Mass454.09
IUPAC Name2-[[6-(2-aminoethylamino)-3-pyridinyl]amino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
SMILESN#Cc1cnc2nc(Nc3ccc(NCCN)nc3)sc2c1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H16ClFN8S/c21-14-7-12(1-3-15(14)22)28-17-11(8-24)9-27-19-18(17)31-20(30-19)29-13-2-4-16(26-10-13)25-6-5-23/h1-4,7,9-10H,5-6,23H2,(H,25,26)(H2,27,28,29,30)
InChIKeyYMYMVBVAMKFNJN-UHFFFAOYSA-N
XLogP4.61
TPSA124.57 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.92
LogP ≤ 54.61
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-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
The IUPAC name of 2-[[6-(2-aminoethylamino)-3-pyridinyl]amino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile (CID 58612255) is 2-[[6-(2-aminoethylamino)-3-pyridinyl]amino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile.
What is the SMILES notation for 2-[[6-(2-aminoethylamino)-3-pyridinyl]amino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
The canonical SMILES for 2-[[6-(2-aminoethylamino)-3-pyridinyl]amino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile is N#Cc1cnc2nc(Nc3ccc(NCCN)nc3)sc2c1Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[[6-(2-aminoethylamino)-3-pyridinyl]amino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
The InChIKey is YMYMVBVAMKFNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN8S/c21-14-7-12(1-3-15(14)22)28-17-11(8-24)9-27-19-18(17)31-20(30-19)29-13-2-4-16(26-10-13)25-6-5-23/h1-4,7,9-10H,5-6,23H2,(H,25,26)(H2,27,28,29,30).
What are the key properties of 2-[[6-(2-aminoethylamino)-3-pyridinyl]amino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
2-[[6-(2-aminoethylamino)-3-pyridinyl]amino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile has a molecular weight of 454.92 g/mol, XLogP of 4.61, 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-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile is sourced from PubChem (CID 58612255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).