[5,7-diamino-6-cyano-4-[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide

C23H17Cl3N8O2 — CID 169379343

About [5,7-diamino-6-cyano-4-[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide

[5,7-diamino-6-cyano-4-[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (PubChem CID 169379343) has the molecular formula C23H17Cl3N8O2 and a molecular weight of 543.80 g/mol. Its IUPAC name is [5,7-diamino-6-cyano-4-[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

Molecular Properties

• Compound Name: [5,7-diamino-6-cyano-4-[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
• PubChem CID: 169379343
• Molecular Formula: C23H17Cl3N8O2
• Molecular Weight: 543.80 g/mol
• Exact Mass: 542.05
• IUPAC Name: [5,7-diamino-6-cyano-4-[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
• SMILES: COc1ccc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)cc1COc1c(Cl)cc(Cl)cc1Cl
• InChI: InChI=1S/C23H17Cl3N8O2/c1-35-16-3-2-10(4-11(16)8-36-20-14(25)5-12(24)6-15(20)26)19-17-18(29)13(7-27)21(30)33-22(17)34-23(32-19)31-9-28/h2-6,19H,8H2,1H3,(H6,29,30,31,32,33,34)
• InChIKey: CJIHONMUGQEWDX-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 167.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.80
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?

The IUPAC name of [5,7-diamino-6-cyano-4-[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (CID 169379343) is [5,7-diamino-6-cyano-4-[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

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

The canonical SMILES for [5,7-diamino-6-cyano-4-[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is COc1ccc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)cc1COc1c(Cl)cc(Cl)cc1Cl.

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

The InChIKey is CJIHONMUGQEWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl3N8O2/c1-35-16-3-2-10(4-11(16)8-36-20-14(25)5-12(24)6-15(20)26)19-17-18(29)13(7-27)21(30)33-22(17)34-23(32-19)31-9-28/h2-6,19H,8H2,1H3,(H6,29,30,31,32,33,34).

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

[5,7-diamino-6-cyano-4-[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide has a molecular weight of 543.80 g/mol, XLogP of 4.61, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5,7-diamino-6-cyano-4-[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is sourced from PubChem (CID 169379343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).