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

C16H9ClF4N8 — CID 169381028

IUPAC[5,7-diamino-4-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
SMILESN#CNC1=NC(c2cc(Cl)c(F)c(C(F)(F)F)c2)c2c(nc(N)c(C#N)c2N)N1
InChIInChI=1S/C16H9ClF4N8/c17-8-2-5(1-7(10(8)18)16(19,20)21)12-9-11(24)6(3-22)13(25)28-14(9)29-15(27-12)26-4-23/h1-2,12H,(H6,24,25,26,27,28,29)
InChIKeyUKFSXPRGQLQLJP-UHFFFAOYSA-N
MW424.75 g/mol
LogP2.87
Rot. Bonds1

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

[5,7-diamino-4-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (PubChem CID 169381028) has the molecular formula C16H9ClF4N8 and a molecular weight of 424.75 g/mol. Its IUPAC name is [5,7-diamino-4-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

Molecular Properties

Compound Name[5,7-diamino-4-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
PubChem CID169381028
Molecular FormulaC16H9ClF4N8
Molecular Weight424.75 g/mol
Exact Mass424.06
IUPAC Name[5,7-diamino-4-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
SMILESN#CNC1=NC(c2cc(Cl)c(F)c(C(F)(F)F)c2)c2c(nc(N)c(C#N)c2N)N1
InChIInChI=1S/C16H9ClF4N8/c17-8-2-5(1-7(10(8)18)16(19,20)21)12-9-11(24)6(3-22)13(25)28-14(9)29-15(27-12)26-4-23/h1-2,12H,(H6,24,25,26,27,28,29)
InChIKeyUKFSXPRGQLQLJP-UHFFFAOYSA-N
XLogP2.87
TPSA148.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.75
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-(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-4-(3-chloro-4-ethoxy-5-fluorophenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380138
[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-4-(2-chloro-4-fluorophenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378544
[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-(2,3,4,5-tetrafluorophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169381314
[5,7-diamino-6-cyano-4-[2,6-dichloro-4-(hydroxymethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379726
[5,7-diamino-6-cyano-4-[2-methoxy-3-(trifluoromethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380107
[5,7-diamino-6-cyano-4-[3-[(dimethylamino)methyl]-5-fluorophenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380818
[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-(3-cyclopropylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379616
[5,7-diamino-4-(4-butoxy-3-chlorophenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379031

Frequently Asked Questions

What is the IUPAC name of [5,7-diamino-4-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The IUPAC name of [5,7-diamino-4-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (CID 169381028) is [5,7-diamino-4-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.
What is the SMILES notation for [5,7-diamino-4-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The canonical SMILES for [5,7-diamino-4-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is N#CNC1=NC(c2cc(Cl)c(F)c(C(F)(F)F)c2)c2c(nc(N)c(C#N)c2N)N1.
What is the InChIKey of [5,7-diamino-4-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The InChIKey is UKFSXPRGQLQLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF4N8/c17-8-2-5(1-7(10(8)18)16(19,20)21)12-9-11(24)6(3-22)13(25)28-14(9)29-15(27-12)26-4-23/h1-2,12H,(H6,24,25,26,27,28,29).
What are the key properties of [5,7-diamino-4-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
[5,7-diamino-4-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide has a molecular weight of 424.75 g/mol, XLogP of 2.87, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5,7-diamino-4-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is sourced from PubChem (CID 169381028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).