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

C20H19BrN8O2 — CID 169380163

IUPAC[5,7-diamino-4-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
SMILESC=CCOc1c(Br)cc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)cc1OCC
InChIInChI=1S/C20H19BrN8O2/c1-3-5-31-17-12(21)6-10(7-13(17)30-4-2)16-14-15(24)11(8-22)18(25)28-19(14)29-20(27-16)26-9-23/h3,6-7,16H,1,4-5H2,2H3,(H6,24,25,26,27,28,29)
InChIKeyXVZVBIKTRMBPBG-UHFFFAOYSA-N
MW483.33 g/mol
LogP2.79
Rot. Bonds6

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

[5,7-diamino-4-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (PubChem CID 169380163) has the molecular formula C20H19BrN8O2 and a molecular weight of 483.33 g/mol. Its IUPAC name is [5,7-diamino-4-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

Molecular Properties

Compound Name[5,7-diamino-4-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
PubChem CID169380163
Molecular FormulaC20H19BrN8O2
Molecular Weight483.33 g/mol
Exact Mass482.08
IUPAC Name[5,7-diamino-4-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
SMILESC=CCOc1c(Br)cc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)cc1OCC
InChIInChI=1S/C20H19BrN8O2/c1-3-5-31-17-12(21)6-10(7-13(17)30-4-2)16-14-15(24)11(8-22)18(25)28-19(14)29-20(27-16)26-9-23/h3,6-7,16H,1,4-5H2,2H3,(H6,24,25,26,27,28,29)
InChIKeyXVZVBIKTRMBPBG-UHFFFAOYSA-N
XLogP2.79
TPSA167.39 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.33
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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-4-(3-bromo-4-ethoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378751
[5,7-diamino-4-(5-bromo-3-iodo-2-prop-2-enoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380615
[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-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-(3-methoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379988
[5,7-diamino-4-(3-chloro-4-ethoxy-5-fluorophenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380138
[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-6-cyano-4-(4-ethoxy-2,6-dimethylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379024
[5,7-diamino-4-(5-bromo-2-hydroxy-3,4-dimethoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169381412
[5,7-diamino-6-cyano-4-(3-methoxy-4-propoxyphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379327

Frequently Asked Questions

What is the IUPAC name of [5,7-diamino-4-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The IUPAC name of [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) is [5,7-diamino-4-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.
What is the SMILES notation for [5,7-diamino-4-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The canonical SMILES for [5,7-diamino-4-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is C=CCOc1c(Br)cc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)cc1OCC.
What is the InChIKey of [5,7-diamino-4-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The InChIKey is XVZVBIKTRMBPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN8O2/c1-3-5-31-17-12(21)6-10(7-13(17)30-4-2)16-14-15(24)11(8-22)18(25)28-19(14)29-20(27-16)26-9-23/h3,6-7,16H,1,4-5H2,2H3,(H6,24,25,26,27,28,29).
What are the key properties of [5,7-diamino-4-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
[5,7-diamino-4-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide has a molecular weight of 483.33 g/mol, XLogP of 2.79, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5,7-diamino-4-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is sourced from PubChem (CID 169380163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).