[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

C22H20N8O2 — CID 169379988

IUPAC[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
SMILESC#CCOc1c(CC=C)cc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)cc1OC
InChIInChI=1S/C22H20N8O2/c1-4-6-12-8-13(9-15(31-3)19(12)32-7-5-2)18-16-17(25)14(10-23)20(26)29-21(16)30-22(28-18)27-11-24/h2,4,8-9,18H,1,6-7H2,3H3,(H6,25,26,27,28,29,30)
InChIKeyNOXHXENBEBWYDH-UHFFFAOYSA-N
MW428.46 g/mol
LogP1.81
Rot. Bonds6

About [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

[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 (PubChem CID 169379988) has the molecular formula C22H20N8O2 and a molecular weight of 428.46 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID169379988
Molecular FormulaC22H20N8O2
Molecular Weight428.46 g/mol
Exact Mass428.17
IUPAC Name[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
SMILESC#CCOc1c(CC=C)cc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)cc1OC
InChIInChI=1S/C22H20N8O2/c1-4-6-12-8-13(9-15(31-3)19(12)32-7-5-2)18-16-17(25)14(10-23)20(26)29-21(16)30-22(28-18)27-11-24/h2,4,8-9,18H,1,6-7H2,3H3,(H6,25,26,27,28,29,30)
InChIKeyNOXHXENBEBWYDH-UHFFFAOYSA-N
XLogP1.81
TPSA167.39 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 51.81
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[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-4-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380163
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
[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
[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-4-(3-methylbut-2-enoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379712
[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-(4-methoxy-3-phenylmethoxyphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378606
[5,7-diamino-6-cyano-4-(3-hydroxy-4-methoxyphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378542
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-[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-2-(2-methylprop-2-enoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380062

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C#CCOc1c(CC=C)cc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)cc1OC.
What is the InChIKey of [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?
The InChIKey is NOXHXENBEBWYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N8O2/c1-4-6-12-8-13(9-15(31-3)19(12)32-7-5-2)18-16-17(25)14(10-23)20(26)29-21(16)30-22(28-18)27-11-24/h2,4,8-9,18H,1,6-7H2,3H3,(H6,25,26,27,28,29,30).
What are the key properties of [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?
[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 has a molecular weight of 428.46 g/mol, XLogP of 1.81, 6 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-5-prop-2-enyl-4-prop-2-ynoxyphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is sourced from PubChem (CID 169379988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).