[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

C19H10F10N8 — CID 169380943

IUPAC[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
SMILESN#CNC1=NC(c2ccc(C(F)(F)F)c(C(F)(F)C(F)(F)C(F)(F)F)c2)c2c(nc(N)c(C#N)c2N)N1
InChIInChI=1S/C19H10F10N8/c20-16(21,18(25,26)19(27,28)29)9-3-6(1-2-8(9)17(22,23)24)12-10-11(32)7(4-30)13(33)36-14(10)37-15(35-12)34-5-31/h1-3,12H,(H6,32,33,34,35,36,37)
InChIKeyQDUGDBQDMVULKS-UHFFFAOYSA-N
MW540.33 g/mol
LogP4.37
Rot. Bonds3

About [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

[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 (PubChem CID 169380943) has the molecular formula C19H10F10N8 and a molecular weight of 540.33 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID169380943
Molecular FormulaC19H10F10N8
Molecular Weight540.33 g/mol
Exact Mass540.09
IUPAC Name[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
SMILESN#CNC1=NC(c2ccc(C(F)(F)F)c(C(F)(F)C(F)(F)C(F)(F)F)c2)c2c(nc(N)c(C#N)c2N)N1
InChIInChI=1S/C19H10F10N8/c20-16(21,18(25,26)19(27,28)29)9-3-6(1-2-8(9)17(22,23)24)12-10-11(32)7(4-30)13(33)36-14(10)37-15(35-12)34-5-31/h1-3,12H,(H6,32,33,34,35,36,37)
InChIKeyQDUGDBQDMVULKS-UHFFFAOYSA-N
XLogP4.37
TPSA148.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.33
LogP ≤ 54.37
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

[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-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169381028
[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-ethylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378464
[5,7-diamino-6-cyano-4-(3-cyclopropylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379616
[5,7-diamino-6-cyano-4-(3-cyano-4-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380800
[5,7-diamino-6-cyano-4-(2-oxo-1,3-dihydroindol-5-yl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169381015
[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-cyano-4-methylsulfonylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169381263
[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-(3-hydroxy-4-methoxyphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378542
[5,7-diamino-6-cyano-4-(3-ethyl-4-prop-2-ynoxyphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169381430

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is N#CNC1=NC(c2ccc(C(F)(F)F)c(C(F)(F)C(F)(F)C(F)(F)F)c2)c2c(nc(N)c(C#N)c2N)N1.
What is the InChIKey of [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?
The InChIKey is QDUGDBQDMVULKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F10N8/c20-16(21,18(25,26)19(27,28)29)9-3-6(1-2-8(9)17(22,23)24)12-10-11(32)7(4-30)13(33)36-14(10)37-15(35-12)34-5-31/h1-3,12H,(H6,32,33,34,35,36,37).
What are the key properties of [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?
[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 has a molecular weight of 540.33 g/mol, XLogP of 4.37, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 169380943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).