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

C19H17N9O2 — CID 169381442

IUPAC[5,7-diamino-6-cyano-4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
SMILESCCN1C(=O)COc2ccc(C3N=C(NC#N)Nc4nc(N)c(C#N)c(N)c43)cc21
InChIInChI=1S/C19H17N9O2/c1-2-28-11-5-9(3-4-12(11)30-7-13(28)29)16-14-15(22)10(6-20)17(23)26-18(14)27-19(25-16)24-8-21/h3-5,16H,2,7H2,1H3,(H6,22,23,24,25,26,27)
InChIKeyNATAYMINVCGULE-UHFFFAOYSA-N
MW403.41 g/mol
LogP0.80
Rot. Bonds2

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

[5,7-diamino-6-cyano-4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (PubChem CID 169381442) has the molecular formula C19H17N9O2 and a molecular weight of 403.41 g/mol. Its IUPAC name is [5,7-diamino-6-cyano-4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

Molecular Properties

Compound Name[5,7-diamino-6-cyano-4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
PubChem CID169381442
Molecular FormulaC19H17N9O2
Molecular Weight403.41 g/mol
Exact Mass403.15
IUPAC Name[5,7-diamino-6-cyano-4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
SMILESCCN1C(=O)COc2ccc(C3N=C(NC#N)Nc4nc(N)c(C#N)c(N)c43)cc21
InChIInChI=1S/C19H17N9O2/c1-2-28-11-5-9(3-4-12(11)30-7-13(28)29)16-14-15(22)10(6-20)17(23)26-18(14)27-19(25-16)24-8-21/h3-5,16H,2,7H2,1H3,(H6,22,23,24,25,26,27)
InChIKeyNATAYMINVCGULE-UHFFFAOYSA-N
XLogP0.80
TPSA178.47 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 50.80
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'}

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Related Compounds

[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-[4-(diethylamino)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378498
[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-(2-oxo-1,3-dihydroindol-5-yl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169381015
[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-ethyl-4-prop-2-ynoxyphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169381430
[5,7-diamino-6-cyano-4-(3-cyclopropylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379616
[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenyl] acetate
CID 169378557
[5,7-diamino-6-cyano-4-(1-propan-2-ylindol-6-yl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380359
[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-(3-propylsulfanylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379063
[5,7-diamino-6-cyano-4-(3-cyano-4-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380800

Frequently Asked Questions

What is the IUPAC name of [5,7-diamino-6-cyano-4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The IUPAC name of [5,7-diamino-6-cyano-4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (CID 169381442) is [5,7-diamino-6-cyano-4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.
What is the SMILES notation for [5,7-diamino-6-cyano-4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The canonical SMILES for [5,7-diamino-6-cyano-4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is CCN1C(=O)COc2ccc(C3N=C(NC#N)Nc4nc(N)c(C#N)c(N)c43)cc21.
What is the InChIKey of [5,7-diamino-6-cyano-4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The InChIKey is NATAYMINVCGULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N9O2/c1-2-28-11-5-9(3-4-12(11)30-7-13(28)29)16-14-15(22)10(6-20)17(23)26-18(14)27-19(25-16)24-8-21/h3-5,16H,2,7H2,1H3,(H6,22,23,24,25,26,27).
What are the key properties of [5,7-diamino-6-cyano-4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
[5,7-diamino-6-cyano-4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide has a molecular weight of 403.41 g/mol, XLogP of 0.80, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5,7-diamino-6-cyano-4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is sourced from PubChem (CID 169381442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).