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

C17H11FN8 — CID 169380937

IUPAC[5,7-diamino-6-cyano-4-(2-ethynyl-6-fluorophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
SMILESC#Cc1cccc(F)c1C1N=C(NC#N)Nc2nc(N)c(C#N)c(N)c21
InChIInChI=1S/C17H11FN8/c1-2-8-4-3-5-10(18)11(8)14-12-13(21)9(6-19)15(22)25-16(12)26-17(24-14)23-7-20/h1,3-5,14H,(H6,21,22,23,24,25,26)
InChIKeyQSPZEJQFEOFABQ-UHFFFAOYSA-N
MW346.33 g/mol
LogP1.18
Rot. Bonds1

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

[5,7-diamino-6-cyano-4-(2-ethynyl-6-fluorophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (PubChem CID 169380937) has the molecular formula C17H11FN8 and a molecular weight of 346.33 g/mol. Its IUPAC name is [5,7-diamino-6-cyano-4-(2-ethynyl-6-fluorophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

Molecular Properties

Compound Name[5,7-diamino-6-cyano-4-(2-ethynyl-6-fluorophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
PubChem CID169380937
Molecular FormulaC17H11FN8
Molecular Weight346.33 g/mol
Exact Mass346.11
IUPAC Name[5,7-diamino-6-cyano-4-(2-ethynyl-6-fluorophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
SMILESC#Cc1cccc(F)c1C1N=C(NC#N)Nc2nc(N)c(C#N)c(N)c21
InChIInChI=1S/C17H11FN8/c1-2-8-4-3-5-10(18)11(8)14-12-13(21)9(6-19)15(22)25-16(12)26-17(24-14)23-7-20/h1,3-5,14H,(H6,21,22,23,24,25,26)
InChIKeyQSPZEJQFEOFABQ-UHFFFAOYSA-N
XLogP1.18
TPSA148.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 51.18
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[5,7-diamino-6-cyano-4-[2-(2-fluorophenyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379386
[5,7-diamino-6-cyano-4-[3-(difluoromethoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378767
[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-(6-fluoro-2-methyl-3-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380998
[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-(2,3,4,5,6-pentamethylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379326
[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-6-cyano-4-[2-hydroxy-6-(methylamino)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169381029
[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-(2-fluoro-4-methylsulfonylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169381372
[5,7-diamino-6-cyano-4-[2-(difluoromethoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378709
[5,7-diamino-6-cyano-4-[5-(difluoromethoxy)-2-fluorophenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380925

Frequently Asked Questions

What is the IUPAC name of [5,7-diamino-6-cyano-4-(2-ethynyl-6-fluorophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The IUPAC name of [5,7-diamino-6-cyano-4-(2-ethynyl-6-fluorophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (CID 169380937) is [5,7-diamino-6-cyano-4-(2-ethynyl-6-fluorophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.
What is the SMILES notation for [5,7-diamino-6-cyano-4-(2-ethynyl-6-fluorophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The canonical SMILES for [5,7-diamino-6-cyano-4-(2-ethynyl-6-fluorophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is C#Cc1cccc(F)c1C1N=C(NC#N)Nc2nc(N)c(C#N)c(N)c21.
What is the InChIKey of [5,7-diamino-6-cyano-4-(2-ethynyl-6-fluorophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The InChIKey is QSPZEJQFEOFABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN8/c1-2-8-4-3-5-10(18)11(8)14-12-13(21)9(6-19)15(22)25-16(12)26-17(24-14)23-7-20/h1,3-5,14H,(H6,21,22,23,24,25,26).
What are the key properties of [5,7-diamino-6-cyano-4-(2-ethynyl-6-fluorophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
[5,7-diamino-6-cyano-4-(2-ethynyl-6-fluorophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide has a molecular weight of 346.33 g/mol, XLogP of 1.18, 1 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-(2-ethynyl-6-fluorophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is sourced from PubChem (CID 169380937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).