2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide

C25H20F3N9O3 — CID 169380154

About 2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 169380154) has the molecular formula C25H20F3N9O3 and a molecular weight of 551.49 g/mol. Its IUPAC name is 2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 169380154
• Molecular Formula: C25H20F3N9O3
• Molecular Weight: 551.49 g/mol
• Exact Mass: 551.16
• IUPAC Name: 2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
• SMILES: COc1cc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C25H20F3N9O3/c1-39-17-7-12(21-19-20(31)15(9-29)22(32)36-23(19)37-24(35-21)33-11-30)5-6-16(17)40-10-18(38)34-14-4-2-3-13(8-14)25(26,27)28/h2-8,21H,10H2,1H3,(H,34,38)(H6,31,32,33,35,36,37)
• InChIKey: OKMLTLQCCLCTDK-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 196.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.49
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	5
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 2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 169380154) is 2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide is COc1cc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of 2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide?

The InChIKey is OKMLTLQCCLCTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N9O3/c1-39-17-7-12(21-19-20(31)15(9-29)22(32)36-23(19)37-24(35-21)33-11-30)5-6-16(17)40-10-18(38)34-14-4-2-3-13(8-14)25(26,27)28/h2-8,21H,10H2,1H3,(H,34,38)(H6,31,32,33,35,36,37).

What are the key properties of 2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide?

2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 551.49 g/mol, XLogP of 3.10, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 169380154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).