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

C23H17F3N8O — CID 169379906

IUPAC[5,7-diamino-6-cyano-4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
SMILESN#CNC1=NC(c2ccc(OCc3cccc(C(F)(F)F)c3)cc2)c2c(nc(N)c(C#N)c2N)N1
InChIInChI=1S/C23H17F3N8O/c24-23(25,26)14-3-1-2-12(8-14)10-35-15-6-4-13(5-7-15)19-17-18(29)16(9-27)20(30)33-21(17)34-22(32-19)31-11-28/h1-8,19H,10H2,(H6,29,30,31,32,33,34)
InChIKeyCDSUKQXUXBTSPQ-UHFFFAOYSA-N
MW478.44 g/mol
LogP3.66
Rot. Bonds4

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

[5,7-diamino-6-cyano-4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (PubChem CID 169379906) has the molecular formula C23H17F3N8O and a molecular weight of 478.44 g/mol. Its IUPAC name is [5,7-diamino-6-cyano-4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

Molecular Properties

Compound Name[5,7-diamino-6-cyano-4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
PubChem CID169379906
Molecular FormulaC23H17F3N8O
Molecular Weight478.44 g/mol
Exact Mass478.15
IUPAC Name[5,7-diamino-6-cyano-4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
SMILESN#CNC1=NC(c2ccc(OCc3cccc(C(F)(F)F)c3)cc2)c2c(nc(N)c(C#N)c2N)N1
InChIInChI=1S/C23H17F3N8O/c24-23(25,26)14-3-1-2-12(8-14)10-35-15-6-4-13(5-7-15)19-17-18(29)16(9-27)20(30)33-21(17)34-22(32-19)31-11-28/h1-8,19H,10H2,(H6,29,30,31,32,33,34)
InChIKeyCDSUKQXUXBTSPQ-UHFFFAOYSA-N
XLogP3.66
TPSA158.16 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.44
LogP ≤ 53.66
H-Bond Donors ≤ 54
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

[5,7-diamino-6-cyano-4-[3-methoxy-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380225
[5,7-diamino-6-cyano-4-[4-(3-cyanopropoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380487
[5,7-diamino-6-cyano-4-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380941
[5,7-diamino-6-cyano-4-(4-methoxy-3-phenylmethoxyphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378606
[5,7-diamino-6-cyano-4-[3-[(4-nitrophenyl)methoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379960
[5,7-diamino-6-cyano-4-[2-ethoxy-5-(trifluoromethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380895
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
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-6-cyano-4-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169381067
[5,7-diamino-6-cyano-4-[3-(cyclohexylmethoxymethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379101
[5,7-diamino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379634
[5,7-diamino-6-cyano-4-(3-nitro-4-phenylmethoxyphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169381103

Frequently Asked Questions

What is the IUPAC name of [5,7-diamino-6-cyano-4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The IUPAC name of [5,7-diamino-6-cyano-4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (CID 169379906) is [5,7-diamino-6-cyano-4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.
What is the SMILES notation for [5,7-diamino-6-cyano-4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The canonical SMILES for [5,7-diamino-6-cyano-4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is N#CNC1=NC(c2ccc(OCc3cccc(C(F)(F)F)c3)cc2)c2c(nc(N)c(C#N)c2N)N1.
What is the InChIKey of [5,7-diamino-6-cyano-4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The InChIKey is CDSUKQXUXBTSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N8O/c24-23(25,26)14-3-1-2-12(8-14)10-35-15-6-4-13(5-7-15)19-17-18(29)16(9-27)20(30)33-21(17)34-22(32-19)31-11-28/h1-8,19H,10H2,(H6,29,30,31,32,33,34).
What are the key properties of [5,7-diamino-6-cyano-4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
[5,7-diamino-6-cyano-4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide has a molecular weight of 478.44 g/mol, XLogP of 3.66, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5,7-diamino-6-cyano-4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is sourced from PubChem (CID 169379906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).