[5,7-diamino-6-cyano-4-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide

C22H15N9O3S — CID 169379968

About [5,7-diamino-6-cyano-4-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide

[5,7-diamino-6-cyano-4-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (PubChem CID 169379968) has the molecular formula C22H15N9O3S and a molecular weight of 485.49 g/mol. Its IUPAC name is [5,7-diamino-6-cyano-4-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

Molecular Properties

• Compound Name: [5,7-diamino-6-cyano-4-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
• PubChem CID: 169379968
• Molecular Formula: C22H15N9O3S
• Molecular Weight: 485.49 g/mol
• Exact Mass: 485.10
• IUPAC Name: [5,7-diamino-6-cyano-4-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
• SMILES: N#CNC1=NC(c2ccc(OC3=NS(=O)(=O)c4ccccc43)cc2)c2c(nc(N)c(C#N)c2N)N1
• InChI: InChI=1S/C22H15N9O3S/c23-9-14-17(25)16-18(28-22(27-10-24)30-20(16)29-19(14)26)11-5-7-12(8-6-11)34-21-13-3-1-2-4-15(13)35(32,33)31-21/h1-8,18H,(H6,25,26,27,28,29,30)
• InChIKey: RQBZQYYFPBLTFL-UHFFFAOYSA-N
• XLogP: 1.59
• TPSA: 204.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.49
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5,7-diamino-6-cyano-4-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?

The IUPAC name of [5,7-diamino-6-cyano-4-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (CID 169379968) is [5,7-diamino-6-cyano-4-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

What is the SMILES notation for [5,7-diamino-6-cyano-4-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?

The canonical SMILES for [5,7-diamino-6-cyano-4-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is N#CNC1=NC(c2ccc(OC3=NS(=O)(=O)c4ccccc43)cc2)c2c(nc(N)c(C#N)c2N)N1.

What is the InChIKey of [5,7-diamino-6-cyano-4-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?

The InChIKey is RQBZQYYFPBLTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N9O3S/c23-9-14-17(25)16-18(28-22(27-10-24)30-20(16)29-19(14)26)11-5-7-12(8-6-11)34-21-13-3-1-2-4-15(13)35(32,33)31-21/h1-8,18H,(H6,25,26,27,28,29,30).

What are the key properties of [5,7-diamino-6-cyano-4-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?

[5,7-diamino-6-cyano-4-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide has a molecular weight of 485.49 g/mol, XLogP of 1.59, 2 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5,7-diamino-6-cyano-4-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is sourced from PubChem (CID 169379968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).