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

C17H13BrN8O — CID 169379719

IUPAC[5,7-diamino-4-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
SMILESN#CNC1=NC(c2cc(Br)c3c(c2)CCO3)c2c(nc(N)c(C#N)c2N)N1
InChIInChI=1S/C17H13BrN8O/c18-10-4-8(3-7-1-2-27-14(7)10)13-11-12(21)9(5-19)15(22)25-16(11)26-17(24-13)23-6-20/h3-4,13H,1-2H2,(H6,21,22,23,24,25,26)
InChIKeyMNRLLHFFUKRKKX-UHFFFAOYSA-N
MW425.25 g/mol
LogP1.76
Rot. Bonds1

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

[5,7-diamino-4-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (PubChem CID 169379719) has the molecular formula C17H13BrN8O and a molecular weight of 425.25 g/mol. Its IUPAC name is [5,7-diamino-4-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

Molecular Properties

Compound Name[5,7-diamino-4-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
PubChem CID169379719
Molecular FormulaC17H13BrN8O
Molecular Weight425.25 g/mol
Exact Mass424.04
IUPAC Name[5,7-diamino-4-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
SMILESN#CNC1=NC(c2cc(Br)c3c(c2)CCO3)c2c(nc(N)c(C#N)c2N)N1
InChIInChI=1S/C17H13BrN8O/c18-10-4-8(3-7-1-2-27-14(7)10)13-11-12(21)9(5-19)15(22)25-16(11)26-17(24-13)23-6-20/h3-4,13H,1-2H2,(H6,21,22,23,24,25,26)
InChIKeyMNRLLHFFUKRKKX-UHFFFAOYSA-N
XLogP1.76
TPSA158.16 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.25
LogP ≤ 51.76
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-(4-bromonaphthalen-2-yl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380889
[5,7-diamino-6-cyano-4-(7-methoxy-1,3-benzodioxol-5-yl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378896
[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-(3-cyclopropylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379616
[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-(1,3-dioxan-2-yl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379741
[5,7-diamino-6-cyano-4-(4-morpholin-4-ylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378706
[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-(2,3,4,5,6-pentamethylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379326
[5,7-diamino-6-cyano-4-(1-ethyl-2,3-dihydroindol-5-yl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379592
[5,7-diamino-6-cyano-4-(3,5-dibromo-2-hydroxyphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378571
[5,7-diamino-6-cyano-4-(3-pyrrolidin-1-ylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379762

Frequently Asked Questions

What is the IUPAC name of [5,7-diamino-4-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The IUPAC name of [5,7-diamino-4-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (CID 169379719) is [5,7-diamino-4-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.
What is the SMILES notation for [5,7-diamino-4-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The canonical SMILES for [5,7-diamino-4-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is N#CNC1=NC(c2cc(Br)c3c(c2)CCO3)c2c(nc(N)c(C#N)c2N)N1.
What is the InChIKey of [5,7-diamino-4-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The InChIKey is MNRLLHFFUKRKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN8O/c18-10-4-8(3-7-1-2-27-14(7)10)13-11-12(21)9(5-19)15(22)25-16(11)26-17(24-13)23-6-20/h3-4,13H,1-2H2,(H6,21,22,23,24,25,26).
What are the key properties of [5,7-diamino-4-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
[5,7-diamino-4-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide has a molecular weight of 425.25 g/mol, XLogP of 1.76, 1 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5,7-diamino-4-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is sourced from PubChem (CID 169379719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).