2-amino-4-[4-(2-methoxyethoxy)phenyl]-6-[[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile

C25H21N7O2S2 — CID 24830469

About 2-amino-4-[4-(2-methoxyethoxy)phenyl]-6-[[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile

2-amino-4-[4-(2-methoxyethoxy)phenyl]-6-[[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile (PubChem CID 24830469) has the molecular formula C25H21N7O2S2 and a molecular weight of 515.62 g/mol. Its IUPAC name is 2-amino-4-[4-(2-methoxyethoxy)phenyl]-6-[[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[4-(2-methoxyethoxy)phenyl]-6-[[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile
• PubChem CID: 24830469
• Molecular Formula: C25H21N7O2S2
• Molecular Weight: 515.62 g/mol
• Exact Mass: 515.12
• IUPAC Name: 2-amino-4-[4-(2-methoxyethoxy)phenyl]-6-[[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile
• SMILES: COCCOc1ccc(-c2c(C#N)c(N)nc(SCc3csc(Nc4ccccn4)n3)c2C#N)cc1
• InChI: InChI=1S/C25H21N7O2S2/c1-33-10-11-34-18-7-5-16(6-8-18)22-19(12-26)23(28)32-24(20(22)13-27)35-14-17-15-36-25(30-17)31-21-4-2-3-9-29-21/h2-9,15H,10-11,14H2,1H3,(H2,28,32)(H,29,30,31)
• InChIKey: YGWCGFCQVKUTOL-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 142.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.62
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-(2-methoxyethoxy)phenyl]-6-[[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile?

The IUPAC name of 2-amino-4-[4-(2-methoxyethoxy)phenyl]-6-[[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile (CID 24830469) is 2-amino-4-[4-(2-methoxyethoxy)phenyl]-6-[[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile.

What is the SMILES notation for 2-amino-4-[4-(2-methoxyethoxy)phenyl]-6-[[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile?

The canonical SMILES for 2-amino-4-[4-(2-methoxyethoxy)phenyl]-6-[[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile is COCCOc1ccc(-c2c(C#N)c(N)nc(SCc3csc(Nc4ccccn4)n3)c2C#N)cc1.

What is the InChIKey of 2-amino-4-[4-(2-methoxyethoxy)phenyl]-6-[[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile?

The InChIKey is YGWCGFCQVKUTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7O2S2/c1-33-10-11-34-18-7-5-16(6-8-18)22-19(12-26)23(28)32-24(20(22)13-27)35-14-17-15-36-25(30-17)31-21-4-2-3-9-29-21/h2-9,15H,10-11,14H2,1H3,(H2,28,32)(H,29,30,31).

What are the key properties of 2-amino-4-[4-(2-methoxyethoxy)phenyl]-6-[[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile?

2-amino-4-[4-(2-methoxyethoxy)phenyl]-6-[[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile has a molecular weight of 515.62 g/mol, XLogP of 4.99, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-(2-methoxyethoxy)phenyl]-6-[[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 24830469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).