4-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]-3-fluorobenzoic acid

C22H15FN8O2 — CID 169379797

IUPAC4-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]-3-fluorobenzoic acid
SMILESN#CNC1=NC(c2ccc(-c3ccc(C(=O)O)cc3F)cc2)c2c(nc(N)c(C#N)c2N)N1
InChIInChI=1S/C22H15FN8O2/c23-15-7-12(21(32)33)5-6-13(15)10-1-3-11(4-2-10)18-16-17(26)14(8-24)19(27)30-20(16)31-22(29-18)28-9-25/h1-7,18H,(H,32,33)(H6,26,27,28,29,30,31)
InChIKeyXSTTYXSXCRNCPJ-UHFFFAOYSA-N
MW442.41 g/mol
LogP2.56
Rot. Bonds3

About 4-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]-3-fluorobenzoic acid

4-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]-3-fluorobenzoic acid (PubChem CID 169379797) has the molecular formula C22H15FN8O2 and a molecular weight of 442.41 g/mol. Its IUPAC name is 4-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]-3-fluorobenzoic acid
PubChem CID169379797
Molecular FormulaC22H15FN8O2
Molecular Weight442.41 g/mol
Exact Mass442.13
IUPAC Name4-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]-3-fluorobenzoic acid
SMILESN#CNC1=NC(c2ccc(-c3ccc(C(=O)O)cc3F)cc2)c2c(nc(N)c(C#N)c2N)N1
InChIInChI=1S/C22H15FN8O2/c23-15-7-12(21(32)33)5-6-13(15)10-1-3-11(4-2-10)18-16-17(26)14(8-24)19(27)30-20(16)31-22(29-18)28-9-25/h1-7,18H,(H,32,33)(H6,26,27,28,29,30,31)
InChIKeyXSTTYXSXCRNCPJ-UHFFFAOYSA-N
XLogP2.56
TPSA186.23 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.41
LogP ≤ 52.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenoxy]methyl]benzoic acid
CID 169379608
5-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2,4-dimethylbenzoic acid
CID 169380102
[5,7-diamino-6-cyano-4-(3,4-dimethylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378500
[5,7-diamino-6-cyano-4-[4-(dimethylamino)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378474
[5,7-diamino-6-cyano-4-(4-ethylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378464
methyl 4-[3-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenoxy]propoxy]benzoate
CID 169381165
benzyl N-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]carbamate
CID 169380911
[5,7-diamino-4-(5-chloro-2-fluorophenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378591
[5,7-diamino-6-cyano-4-(3-cyano-4-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380800
[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenyl] 4-methylbenzoate
CID 169380290
[5,7-diamino-6-cyano-4-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380943
[5,7-diamino-6-cyano-4-[2-(4-cyanophenyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379401

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]-3-fluorobenzoic acid (CID 169379797) is 4-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]-3-fluorobenzoic acid is N#CNC1=NC(c2ccc(-c3ccc(C(=O)O)cc3F)cc2)c2c(nc(N)c(C#N)c2N)N1.
What is the InChIKey of 4-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]-3-fluorobenzoic acid?
The InChIKey is XSTTYXSXCRNCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN8O2/c23-15-7-12(21(32)33)5-6-13(15)10-1-3-11(4-2-10)18-16-17(26)14(8-24)19(27)30-20(16)31-22(29-18)28-9-25/h1-7,18H,(H,32,33)(H6,26,27,28,29,30,31).
What are the key properties of 4-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]-3-fluorobenzoic acid?
4-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]-3-fluorobenzoic acid has a molecular weight of 442.41 g/mol, XLogP of 2.56, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]-3-fluorobenzoic acid is sourced from PubChem (CID 169379797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).