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

C41H36Cl2F2N16S3 — CID 159199186

About 2-[[6-(2-aminoethylamino)-3-pyridinyl]amino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;2-N-(2-aminoethyl)pyridine-2,5-diamine;7-(3-chloro-4-fluoroanilino)-2-methylsulfanyl-[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;2-N-(2-aminoethyl)pyridine-2,5-diamine;7-(3-chloro-4-fluoroanilino)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile (PubChem CID 159199186) has the molecular formula C41H36Cl2F2N16S3 and a molecular weight of 957.95 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;2-N-(2-aminoethyl)pyridine-2,5-diamine;7-(3-chloro-4-fluoroanilino)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile.

Molecular Properties

• Compound Name: 2-[[6-(2-aminoethylamino)-3-pyridinyl]amino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;2-N-(2-aminoethyl)pyridine-2,5-diamine;7-(3-chloro-4-fluoroanilino)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
• PubChem CID: 159199186
• Molecular Formula: C41H36Cl2F2N16S3
• Molecular Weight: 957.95 g/mol
• Exact Mass: 956.18
• IUPAC Name: 2-[[6-(2-aminoethylamino)-3-pyridinyl]amino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;2-N-(2-aminoethyl)pyridine-2,5-diamine;7-(3-chloro-4-fluoroanilino)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile
• SMILES: CSc1nc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2s1.N#Cc1cnc2nc(Nc3ccc(NCCN)nc3)sc2c1Nc1ccc(F)c(Cl)c1.NCCNc1ccc(N)cn1
• InChI: InChI=1S/C20H16ClFN8S.C14H8ClFN4S2.C7H12N4/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;1-21-14-20-13-12(22-14)11(7(5-17)6-18-13)19-8-2-3-10(16)9(15)4-8;8-3-4-10-7-2-1-6(9)5-11-7/h1-4,7,9-10H,5-6,23H2,(H,25,26)(H2,27,28,29,30);2-4,6H,1H3,(H,18,19);1-2,5H,3-4,8-9H2,(H,10,11)
• InChIKey: KPBCTHUCWZECSP-UHFFFAOYSA-N
• XLogP: 9.46
• TPSA: 263.13 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	957.95
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

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;2-N-(2-aminoethyl)pyridine-2,5-diamine;7-(3-chloro-4-fluoroanilino)-2-methylsulfanyl-[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;2-N-(2-aminoethyl)pyridine-2,5-diamine;7-(3-chloro-4-fluoroanilino)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile (CID 159199186) is 2-[[6-(2-aminoethylamino)-3-pyridinyl]amino]-7-(3-chloro-4-fluoroanilino)-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile;2-N-(2-aminoethyl)pyridine-2,5-diamine;7-(3-chloro-4-fluoroanilino)-2-methylsulfanyl-[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;2-N-(2-aminoethyl)pyridine-2,5-diamine;7-(3-chloro-4-fluoroanilino)-2-methylsulfanyl-[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;2-N-(2-aminoethyl)pyridine-2,5-diamine;7-(3-chloro-4-fluoroanilino)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile is CSc1nc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2s1.N#Cc1cnc2nc(Nc3ccc(NCCN)nc3)sc2c1Nc1ccc(F)c(Cl)c1.NCCNc1ccc(N)cn1.

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;2-N-(2-aminoethyl)pyridine-2,5-diamine;7-(3-chloro-4-fluoroanilino)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile?

The InChIKey is KPBCTHUCWZECSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN8S.C14H8ClFN4S2.C7H12N4/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;1-21-14-20-13-12(22-14)11(7(5-17)6-18-13)19-8-2-3-10(16)9(15)4-8;8-3-4-10-7-2-1-6(9)5-11-7/h1-4,7,9-10H,5-6,23H2,(H,25,26)(H2,27,28,29,30);2-4,6H,1H3,(H,18,19);1-2,5H,3-4,8-9H2,(H,10,11).

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-N-(2-aminoethyl)pyridine-2,5-diamine;7-(3-chloro-4-fluoroanilino)-2-methylsulfanyl-[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;2-N-(2-aminoethyl)pyridine-2,5-diamine;7-(3-chloro-4-fluoroanilino)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile has a molecular weight of 957.95 g/mol, XLogP of 9.46, 13 rotatable bonds, 8 hydrogen bond donors, and 19 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;2-N-(2-aminoethyl)pyridine-2,5-diamine;7-(3-chloro-4-fluoroanilino)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-6-carbonitrile is sourced from PubChem (CID 159199186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).