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

C18H15F3N8O — CID 169380895

IUPAC[5,7-diamino-6-cyano-4-[2-ethoxy-5-(trifluoromethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
SMILESCCOc1ccc(C(F)(F)F)cc1C1N=C(NC#N)Nc2nc(N)c(C#N)c(N)c21
InChIInChI=1S/C18H15F3N8O/c1-2-30-11-4-3-8(18(19,20)21)5-9(11)14-12-13(24)10(6-22)15(25)28-16(12)29-17(27-14)26-7-23/h3-5,14H,2H2,1H3,(H6,24,25,26,27,28,29)
InChIKeyMVXPYCCKAKUABS-UHFFFAOYSA-N
MW416.37 g/mol
LogP2.48
Rot. Bonds3

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

[5,7-diamino-6-cyano-4-[2-ethoxy-5-(trifluoromethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (PubChem CID 169380895) has the molecular formula C18H15F3N8O and a molecular weight of 416.37 g/mol. Its IUPAC name is [5,7-diamino-6-cyano-4-[2-ethoxy-5-(trifluoromethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

Molecular Properties

Compound Name[5,7-diamino-6-cyano-4-[2-ethoxy-5-(trifluoromethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
PubChem CID169380895
Molecular FormulaC18H15F3N8O
Molecular Weight416.37 g/mol
Exact Mass416.13
IUPAC Name[5,7-diamino-6-cyano-4-[2-ethoxy-5-(trifluoromethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
SMILESCCOc1ccc(C(F)(F)F)cc1C1N=C(NC#N)Nc2nc(N)c(C#N)c(N)c21
InChIInChI=1S/C18H15F3N8O/c1-2-30-11-4-3-8(18(19,20)21)5-9(11)14-12-13(24)10(6-22)15(25)28-16(12)29-17(27-14)26-7-23/h3-5,14H,2H2,1H3,(H6,24,25,26,27,28,29)
InChIKeyMVXPYCCKAKUABS-UHFFFAOYSA-N
XLogP2.48
TPSA158.16 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.37
LogP ≤ 52.48
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-4-(2-bromo-5-ethoxy-4-hydroxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378898
[5,7-diamino-4-(3-bromo-4-ethoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378751
[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-ethoxy-2,6-dimethylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379024
[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenyl] acetate
CID 169378557
ethyl 2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenoxy]acetate
CID 169380508
[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
2-[5-chloro-4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenoxy]acetic acid
CID 169380687
[5,7-diamino-6-cyano-4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379906
[5,7-diamino-4-(3-chloro-4-ethoxy-5-fluorophenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380138
[5,7-diamino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380228
[5,7-diamino-6-cyano-4-[2-methoxy-3-(trifluoromethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380107

Frequently Asked Questions

What is the IUPAC name of [5,7-diamino-6-cyano-4-[2-ethoxy-5-(trifluoromethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The IUPAC name of [5,7-diamino-6-cyano-4-[2-ethoxy-5-(trifluoromethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (CID 169380895) is [5,7-diamino-6-cyano-4-[2-ethoxy-5-(trifluoromethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.
What is the SMILES notation for [5,7-diamino-6-cyano-4-[2-ethoxy-5-(trifluoromethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The canonical SMILES for [5,7-diamino-6-cyano-4-[2-ethoxy-5-(trifluoromethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is CCOc1ccc(C(F)(F)F)cc1C1N=C(NC#N)Nc2nc(N)c(C#N)c(N)c21.
What is the InChIKey of [5,7-diamino-6-cyano-4-[2-ethoxy-5-(trifluoromethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The InChIKey is MVXPYCCKAKUABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N8O/c1-2-30-11-4-3-8(18(19,20)21)5-9(11)14-12-13(24)10(6-22)15(25)28-16(12)29-17(27-14)26-7-23/h3-5,14H,2H2,1H3,(H6,24,25,26,27,28,29).
What are the key properties of [5,7-diamino-6-cyano-4-[2-ethoxy-5-(trifluoromethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
[5,7-diamino-6-cyano-4-[2-ethoxy-5-(trifluoromethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide has a molecular weight of 416.37 g/mol, XLogP of 2.48, 3 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-[2-ethoxy-5-(trifluoromethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is sourced from PubChem (CID 169380895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).