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

C21H22N8O2 — CID 169379712

IUPAC[5,7-diamino-6-cyano-4-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
SMILESCOc1cc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)ccc1OCC=C(C)C
InChIInChI=1S/C21H22N8O2/c1-11(2)6-7-31-14-5-4-12(8-15(14)30-3)18-16-17(24)13(9-22)19(25)28-20(16)29-21(27-18)26-10-23/h4-6,8,18H,7H2,1-3H3,(H6,24,25,26,27,28,29)
InChIKeyHZRKGSFOJPLWEI-UHFFFAOYSA-N
MW418.46 g/mol
LogP2.41
Rot. Bonds5

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

[5,7-diamino-6-cyano-4-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (PubChem CID 169379712) has the molecular formula C21H22N8O2 and a molecular weight of 418.46 g/mol. Its IUPAC name is [5,7-diamino-6-cyano-4-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

Molecular Properties

Compound Name[5,7-diamino-6-cyano-4-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
PubChem CID169379712
Molecular FormulaC21H22N8O2
Molecular Weight418.46 g/mol
Exact Mass418.19
IUPAC Name[5,7-diamino-6-cyano-4-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
SMILESCOc1cc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)ccc1OCC=C(C)C
InChIInChI=1S/C21H22N8O2/c1-11(2)6-7-31-14-5-4-12(8-15(14)30-3)18-16-17(24)13(9-22)19(25)28-20(16)29-21(27-18)26-10-23/h4-6,8,18H,7H2,1-3H3,(H6,24,25,26,27,28,29)
InChIKeyHZRKGSFOJPLWEI-UHFFFAOYSA-N
XLogP2.41
TPSA167.39 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.41
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

2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenoxy]acetic acid
CID 169379603
[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-hydroxy-4-methoxyphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378542
4-[[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenoxy]methyl]benzoic acid
CID 169379608
[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-[4-[(2-bromophenyl)methoxy]-3-methoxyphenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380322
ethyl 2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenoxy]acetate
CID 169380508
[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenyl] acetate
CID 169378557
[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenyl] 4-methylbenzoate
CID 169380290
2-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 169380154
[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-(3,4-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-6-cyano-4-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The IUPAC name of [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) is [5,7-diamino-6-cyano-4-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.
What is the SMILES notation for [5,7-diamino-6-cyano-4-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The canonical SMILES for [5,7-diamino-6-cyano-4-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is COc1cc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)ccc1OCC=C(C)C.
What is the InChIKey of [5,7-diamino-6-cyano-4-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The InChIKey is HZRKGSFOJPLWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O2/c1-11(2)6-7-31-14-5-4-12(8-15(14)30-3)18-16-17(24)13(9-22)19(25)28-20(16)29-21(27-18)26-10-23/h4-6,8,18H,7H2,1-3H3,(H6,24,25,26,27,28,29).
What are the key properties of [5,7-diamino-6-cyano-4-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
[5,7-diamino-6-cyano-4-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide has a molecular weight of 418.46 g/mol, XLogP of 2.41, 5 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-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is sourced from PubChem (CID 169379712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).