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

C17H15BrN8O — CID 169378751

IUPAC[5,7-diamino-4-(3-bromo-4-ethoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
SMILESCCOc1ccc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)cc1Br
InChIInChI=1S/C17H15BrN8O/c1-2-27-11-4-3-8(5-10(11)18)14-12-13(21)9(6-19)15(22)25-16(12)26-17(24-14)23-7-20/h3-5,14H,2H2,1H3,(H6,21,22,23,24,25,26)
InChIKeyRVJHDNUCKIFOBC-UHFFFAOYSA-N
MW427.27 g/mol
LogP2.22
Rot. Bonds3

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

[5,7-diamino-4-(3-bromo-4-ethoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (PubChem CID 169378751) has the molecular formula C17H15BrN8O and a molecular weight of 427.27 g/mol. Its IUPAC name is [5,7-diamino-4-(3-bromo-4-ethoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

Molecular Properties

Compound Name[5,7-diamino-4-(3-bromo-4-ethoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
PubChem CID169378751
Molecular FormulaC17H15BrN8O
Molecular Weight427.27 g/mol
Exact Mass426.06
IUPAC Name[5,7-diamino-4-(3-bromo-4-ethoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
SMILESCCOc1ccc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)cc1Br
InChIInChI=1S/C17H15BrN8O/c1-2-27-11-4-3-8(5-10(11)18)14-12-13(21)9(6-19)15(22)25-16(12)26-17(24-14)23-7-20/h3-5,14H,2H2,1H3,(H6,21,22,23,24,25,26)
InChIKeyRVJHDNUCKIFOBC-UHFFFAOYSA-N
XLogP2.22
TPSA158.16 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.27
LogP ≤ 52.22
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'}

Analyze [5,7-diamino-4-(3-bromo-4-ethoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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-4-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380163
[5,7-diamino-4-(4-butoxy-3-chlorophenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379031
ethyl 2-[2-bromo-4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-6-ethoxyphenoxy]acetate
CID 169380538
[5,7-diamino-6-cyano-4-(3-methoxy-4-propoxyphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379327
[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-6-cyano-4-(3-ethyl-4-prop-2-ynoxyphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169381430
[5,7-diamino-6-cyano-4-[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379606
[5,7-diamino-4-[4-[(2-bromophenyl)methoxy]-3-methoxyphenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380322
[5,7-diamino-6-cyano-4-(3-hydroxy-4-methoxyphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378542
[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenyl] furan-2-carboxylate
CID 169380302

Frequently Asked Questions

What is the IUPAC name of [5,7-diamino-4-(3-bromo-4-ethoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The IUPAC name of [5,7-diamino-4-(3-bromo-4-ethoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (CID 169378751) is [5,7-diamino-4-(3-bromo-4-ethoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.
What is the SMILES notation for [5,7-diamino-4-(3-bromo-4-ethoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The canonical SMILES for [5,7-diamino-4-(3-bromo-4-ethoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is CCOc1ccc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)cc1Br.
What is the InChIKey of [5,7-diamino-4-(3-bromo-4-ethoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The InChIKey is RVJHDNUCKIFOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN8O/c1-2-27-11-4-3-8(5-10(11)18)14-12-13(21)9(6-19)15(22)25-16(12)26-17(24-14)23-7-20/h3-5,14H,2H2,1H3,(H6,21,22,23,24,25,26).
What are the key properties of [5,7-diamino-4-(3-bromo-4-ethoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
[5,7-diamino-4-(3-bromo-4-ethoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide has a molecular weight of 427.27 g/mol, XLogP of 2.22, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5,7-diamino-4-(3-bromo-4-ethoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is sourced from PubChem (CID 169378751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).