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

C17H14N8O3 — CID 169378896

IUPAC[5,7-diamino-6-cyano-4-(7-methoxy-1,3-benzodioxol-5-yl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
SMILESCOc1cc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)cc2c1OCO2
InChIInChI=1S/C17H14N8O3/c1-26-9-2-7(3-10-14(9)28-6-27-10)13-11-12(20)8(4-18)15(21)24-16(11)25-17(23-13)22-5-19/h2-3,13H,6H2,1H3,(H6,20,21,22,23,24,25)
InChIKeyFHFABVWSYZXKBO-UHFFFAOYSA-N
MW378.35 g/mol
LogP0.80
Rot. Bonds2

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

[5,7-diamino-6-cyano-4-(7-methoxy-1,3-benzodioxol-5-yl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (PubChem CID 169378896) has the molecular formula C17H14N8O3 and a molecular weight of 378.35 g/mol. Its IUPAC name is [5,7-diamino-6-cyano-4-(7-methoxy-1,3-benzodioxol-5-yl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

Molecular Properties

Compound Name[5,7-diamino-6-cyano-4-(7-methoxy-1,3-benzodioxol-5-yl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
PubChem CID169378896
Molecular FormulaC17H14N8O3
Molecular Weight378.35 g/mol
Exact Mass378.12
IUPAC Name[5,7-diamino-6-cyano-4-(7-methoxy-1,3-benzodioxol-5-yl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
SMILESCOc1cc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)cc2c1OCO2
InChIInChI=1S/C17H14N8O3/c1-26-9-2-7(3-10-14(9)28-6-27-10)13-11-12(20)8(4-18)15(21)24-16(11)25-17(23-13)22-5-19/h2-3,13H,6H2,1H3,(H6,20,21,22,23,24,25)
InChIKeyFHFABVWSYZXKBO-UHFFFAOYSA-N
XLogP0.80
TPSA176.62 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.35
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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-(3-hydroxy-4-methoxyphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378542
[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-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-6-cyano-4-(3,4-dimethylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378500
[5,7-diamino-6-cyano-4-(4-methoxy-3-phenylmethoxyphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378606
[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
2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenoxy]acetic acid
CID 169379603
methyl 2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-iodo-6-methoxyphenoxy]acetate
CID 169380668
[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenyl] 4-methylbenzoate
CID 169380290
methyl 2-[2-chloro-4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-6-methoxyphenoxy]propanoate
CID 169380683
[5,7-diamino-6-cyano-4-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379712
[5,7-diamino-4-[4-[(2-bromophenyl)methoxy]-3-methoxyphenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380322

Frequently Asked Questions

What is the IUPAC name of [5,7-diamino-6-cyano-4-(7-methoxy-1,3-benzodioxol-5-yl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The IUPAC name of [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) is [5,7-diamino-6-cyano-4-(7-methoxy-1,3-benzodioxol-5-yl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.
What is the SMILES notation for [5,7-diamino-6-cyano-4-(7-methoxy-1,3-benzodioxol-5-yl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The canonical SMILES for [5,7-diamino-6-cyano-4-(7-methoxy-1,3-benzodioxol-5-yl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is COc1cc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)cc2c1OCO2.
What is the InChIKey of [5,7-diamino-6-cyano-4-(7-methoxy-1,3-benzodioxol-5-yl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The InChIKey is FHFABVWSYZXKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N8O3/c1-26-9-2-7(3-10-14(9)28-6-27-10)13-11-12(20)8(4-18)15(21)24-16(11)25-17(23-13)22-5-19/h2-3,13H,6H2,1H3,(H6,20,21,22,23,24,25).
What are the key properties of [5,7-diamino-6-cyano-4-(7-methoxy-1,3-benzodioxol-5-yl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
[5,7-diamino-6-cyano-4-(7-methoxy-1,3-benzodioxol-5-yl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide has a molecular weight of 378.35 g/mol, XLogP of 0.80, 2 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5,7-diamino-6-cyano-4-(7-methoxy-1,3-benzodioxol-5-yl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is sourced from PubChem (CID 169378896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).