[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl] naphthalene-1-carboxylate

C26H18N8O2 — CID 169380315

IUPAC[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl] naphthalene-1-carboxylate
SMILESN#CNC1=NC(c2ccc(OC(=O)c3cccc4ccccc34)cc2)c2c(nc(N)c(C#N)c2N)N1
InChIInChI=1S/C26H18N8O2/c27-12-19-21(29)20-22(32-26(31-13-28)34-24(20)33-23(19)30)15-8-10-16(11-9-15)36-25(35)18-7-3-5-14-4-1-2-6-17(14)18/h1-11,22H,(H6,29,30,31,32,33,34)
InChIKeyUWGCKWISRIRPNN-UHFFFAOYSA-N
MW474.48 g/mol
LogP3.43
Rot. Bonds3

About [4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl] naphthalene-1-carboxylate

[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl] naphthalene-1-carboxylate (PubChem CID 169380315) has the molecular formula C26H18N8O2 and a molecular weight of 474.48 g/mol. Its IUPAC name is [4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl] naphthalene-1-carboxylate
PubChem CID169380315
Molecular FormulaC26H18N8O2
Molecular Weight474.48 g/mol
Exact Mass474.16
IUPAC Name[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl] naphthalene-1-carboxylate
SMILESN#CNC1=NC(c2ccc(OC(=O)c3cccc4ccccc34)cc2)c2c(nc(N)c(C#N)c2N)N1
InChIInChI=1S/C26H18N8O2/c27-12-19-21(29)20-22(32-26(31-13-28)34-24(20)33-23(19)30)15-8-10-16(11-9-15)36-25(35)18-7-3-5-14-4-1-2-6-17(14)18/h1-11,22H,(H6,29,30,31,32,33,34)
InChIKeyUWGCKWISRIRPNN-UHFFFAOYSA-N
XLogP3.43
TPSA175.23 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.48
LogP ≤ 53.43
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]carbamate
CID 169380911
[5,7-diamino-6-cyano-4-(4-ethylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378464
[5,7-diamino-4-(4-bromonaphthalen-2-yl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380889
[5,7-diamino-6-cyano-4-[4-(dimethylamino)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378474
[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
ethyl 1-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]piperidine-4-carboxylate
CID 169381178
[5,7-diamino-6-cyano-4-(2-propan-2-yloxynaphthalen-1-yl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379975
[5,7-diamino-6-cyano-4-(4-morpholin-4-ylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378706
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-hydroxy-4-methoxyphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378542
[5,7-diamino-6-cyano-4-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380943

Frequently Asked Questions

What is the IUPAC name of [4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl] naphthalene-1-carboxylate?
The IUPAC name of [4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl] naphthalene-1-carboxylate (CID 169380315) is [4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl] naphthalene-1-carboxylate.
What is the SMILES notation for [4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl] naphthalene-1-carboxylate?
The canonical SMILES for [4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl] naphthalene-1-carboxylate is N#CNC1=NC(c2ccc(OC(=O)c3cccc4ccccc34)cc2)c2c(nc(N)c(C#N)c2N)N1.
What is the InChIKey of [4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl] naphthalene-1-carboxylate?
The InChIKey is UWGCKWISRIRPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N8O2/c27-12-19-21(29)20-22(32-26(31-13-28)34-24(20)33-23(19)30)15-8-10-16(11-9-15)36-25(35)18-7-3-5-14-4-1-2-6-17(14)18/h1-11,22H,(H6,29,30,31,32,33,34).
What are the key properties of [4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl] naphthalene-1-carboxylate?
[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl] naphthalene-1-carboxylate has a molecular weight of 474.48 g/mol, XLogP of 3.43, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl] naphthalene-1-carboxylate is sourced from PubChem (CID 169380315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).