2-[4-[(4-aminopiperidin-1-yl)methyl]anilino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile

C25H23ClFN7S — CID 58612207

IUPAC2-[4-[(4-aminopiperidin-1-yl)methyl]anilino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
SMILESN#Cc1cnc2nc(Nc3ccc(CN4CCC(N)CC4)cc3)sc2c1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C25H23ClFN7S/c26-20-11-19(5-6-21(20)27)31-22-16(12-28)13-30-24-23(22)35-25(33-24)32-18-3-1-15(2-4-18)14-34-9-7-17(29)8-10-34/h1-6,11,13,17H,7-10,14,29H2,(H2,30,31,32,33)
InChIKeyOXQNZTSFXFGTBF-UHFFFAOYSA-N
MW508.03 g/mol
LogP5.77
Rot. Bonds6

About 2-[4-[(4-aminopiperidin-1-yl)methyl]anilino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile

2-[4-[(4-aminopiperidin-1-yl)methyl]anilino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile (PubChem CID 58612207) has the molecular formula C25H23ClFN7S and a molecular weight of 508.03 g/mol. Its IUPAC name is 2-[4-[(4-aminopiperidin-1-yl)methyl]anilino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name2-[4-[(4-aminopiperidin-1-yl)methyl]anilino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
PubChem CID58612207
Molecular FormulaC25H23ClFN7S
Molecular Weight508.03 g/mol
Exact Mass507.14
IUPAC Name2-[4-[(4-aminopiperidin-1-yl)methyl]anilino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
SMILESN#Cc1cnc2nc(Nc3ccc(CN4CCC(N)CC4)cc3)sc2c1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C25H23ClFN7S/c26-20-11-19(5-6-21(20)27)31-22-16(12-28)13-30-24-23(22)35-25(33-24)32-18-3-1-15(2-4-18)14-34-9-7-17(29)8-10-34/h1-6,11,13,17H,7-10,14,29H2,(H2,30,31,32,33)
InChIKeyOXQNZTSFXFGTBF-UHFFFAOYSA-N
XLogP5.77
TPSA102.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.03
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-aminopiperidin-1-yl)methyl]anilino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
The IUPAC name of 2-[4-[(4-aminopiperidin-1-yl)methyl]anilino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile (CID 58612207) is 2-[4-[(4-aminopiperidin-1-yl)methyl]anilino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile.
What is the SMILES notation for 2-[4-[(4-aminopiperidin-1-yl)methyl]anilino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
The canonical SMILES for 2-[4-[(4-aminopiperidin-1-yl)methyl]anilino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile is N#Cc1cnc2nc(Nc3ccc(CN4CCC(N)CC4)cc3)sc2c1Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[4-[(4-aminopiperidin-1-yl)methyl]anilino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
The InChIKey is OXQNZTSFXFGTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN7S/c26-20-11-19(5-6-21(20)27)31-22-16(12-28)13-30-24-23(22)35-25(33-24)32-18-3-1-15(2-4-18)14-34-9-7-17(29)8-10-34/h1-6,11,13,17H,7-10,14,29H2,(H2,30,31,32,33).
What are the key properties of 2-[4-[(4-aminopiperidin-1-yl)methyl]anilino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?
2-[4-[(4-aminopiperidin-1-yl)methyl]anilino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile has a molecular weight of 508.03 g/mol, XLogP of 5.77, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-aminopiperidin-1-yl)methyl]anilino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile is sourced from PubChem (CID 58612207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).