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

C19H19ClN8O — CID 169379031

IUPAC[5,7-diamino-4-(4-butoxy-3-chlorophenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
SMILESCCCCOc1ccc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)cc1Cl
InChIInChI=1S/C19H19ClN8O/c1-2-3-6-29-13-5-4-10(7-12(13)20)16-14-15(23)11(8-21)17(24)27-18(14)28-19(26-16)25-9-22/h4-5,7,16H,2-3,6H2,1H3,(H6,23,24,25,26,27,28)
InChIKeyOPMUUELXSJSOOZ-UHFFFAOYSA-N
MW410.87 g/mol
LogP2.89
Rot. Bonds5

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

[5,7-diamino-4-(4-butoxy-3-chlorophenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (PubChem CID 169379031) has the molecular formula C19H19ClN8O and a molecular weight of 410.87 g/mol. Its IUPAC name is [5,7-diamino-4-(4-butoxy-3-chlorophenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

Molecular Properties

Compound Name[5,7-diamino-4-(4-butoxy-3-chlorophenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
PubChem CID169379031
Molecular FormulaC19H19ClN8O
Molecular Weight410.87 g/mol
Exact Mass410.14
IUPAC Name[5,7-diamino-4-(4-butoxy-3-chlorophenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
SMILESCCCCOc1ccc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)cc1Cl
InChIInChI=1S/C19H19ClN8O/c1-2-3-6-29-13-5-4-10(7-12(13)20)16-14-15(23)11(8-21)17(24)27-18(14)28-19(26-16)25-9-22/h4-5,7,16H,2-3,6H2,1H3,(H6,23,24,25,26,27,28)
InChIKeyOPMUUELXSJSOOZ-UHFFFAOYSA-N
XLogP2.89
TPSA158.16 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.87
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methoxy-4-propoxyphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379327
[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-[4-propoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379658
[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-[4-(3-cyanopropoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380487
[5,7-diamino-6-cyano-4-[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379343
[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-hydroxy-4-methoxyphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378542
[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
[5,7-diamino-6-cyano-4-[3-fluoro-4-(hexoxymethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379108
[5,7-diamino-6-cyano-4-(3,4-dimethylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378500

Frequently Asked Questions

What is the IUPAC name of [5,7-diamino-4-(4-butoxy-3-chlorophenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The IUPAC name of [5,7-diamino-4-(4-butoxy-3-chlorophenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (CID 169379031) is [5,7-diamino-4-(4-butoxy-3-chlorophenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.
What is the SMILES notation for [5,7-diamino-4-(4-butoxy-3-chlorophenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The canonical SMILES for [5,7-diamino-4-(4-butoxy-3-chlorophenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is CCCCOc1ccc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)cc1Cl.
What is the InChIKey of [5,7-diamino-4-(4-butoxy-3-chlorophenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The InChIKey is OPMUUELXSJSOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN8O/c1-2-3-6-29-13-5-4-10(7-12(13)20)16-14-15(23)11(8-21)17(24)27-18(14)28-19(26-16)25-9-22/h4-5,7,16H,2-3,6H2,1H3,(H6,23,24,25,26,27,28).
What are the key properties of [5,7-diamino-4-(4-butoxy-3-chlorophenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
[5,7-diamino-4-(4-butoxy-3-chlorophenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide has a molecular weight of 410.87 g/mol, XLogP of 2.89, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5,7-diamino-4-(4-butoxy-3-chlorophenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is sourced from PubChem (CID 169379031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).