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

C22H17BrN8O — CID 169379851

IUPAC[5,7-diamino-4-[2-[(4-bromophenyl)methoxy]phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
SMILESN#CNC1=NC(c2ccccc2OCc2ccc(Br)cc2)c2c(nc(N)c(C#N)c2N)N1
InChIInChI=1S/C22H17BrN8O/c23-13-7-5-12(6-8-13)10-32-16-4-2-1-3-14(16)19-17-18(26)15(9-24)20(27)30-21(17)31-22(29-19)28-11-25/h1-8,19H,10H2,(H6,26,27,28,29,30,31)
InChIKeyBABFNGKKQIJFMP-UHFFFAOYSA-N
MW489.34 g/mol
LogP3.40
Rot. Bonds4

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

[5,7-diamino-4-[2-[(4-bromophenyl)methoxy]phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (PubChem CID 169379851) has the molecular formula C22H17BrN8O and a molecular weight of 489.34 g/mol. Its IUPAC name is [5,7-diamino-4-[2-[(4-bromophenyl)methoxy]phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

Molecular Properties

Compound Name[5,7-diamino-4-[2-[(4-bromophenyl)methoxy]phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
PubChem CID169379851
Molecular FormulaC22H17BrN8O
Molecular Weight489.34 g/mol
Exact Mass488.07
IUPAC Name[5,7-diamino-4-[2-[(4-bromophenyl)methoxy]phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
SMILESN#CNC1=NC(c2ccccc2OCc2ccc(Br)cc2)c2c(nc(N)c(C#N)c2N)N1
InChIInChI=1S/C22H17BrN8O/c23-13-7-5-12(6-8-13)10-32-16-4-2-1-3-14(16)19-17-18(26)15(9-24)20(27)30-21(17)31-22(29-19)28-11-25/h1-8,19H,10H2,(H6,26,27,28,29,30,31)
InChIKeyBABFNGKKQIJFMP-UHFFFAOYSA-N
XLogP3.40
TPSA158.16 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.34
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380228
[5,7-diamino-4-[2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379846
[5,7-diamino-6-cyano-4-[2-(difluoromethoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378709
[5,7-diamino-6-cyano-4-[2-(4-piperidin-1-ylbutoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380187
2-[2-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenoxy]propanoic acid
CID 169380019
[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-[2-[(dimethylamino)methyl]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380365
[5,7-diamino-6-cyano-4-[2-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380201
[5,7-diamino-6-cyano-4-(3,5-dibromo-2-hydroxyphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378571
[5,7-diamino-6-cyano-4-[2-(2-fluorophenyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379386
[5,7-diamino-6-cyano-4-[3-methoxy-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380225
[5,7-diamino-6-cyano-4-(3-nitro-4-phenylmethoxyphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169381103

Frequently Asked Questions

What is the IUPAC name of [5,7-diamino-4-[2-[(4-bromophenyl)methoxy]phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The IUPAC name of [5,7-diamino-4-[2-[(4-bromophenyl)methoxy]phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (CID 169379851) is [5,7-diamino-4-[2-[(4-bromophenyl)methoxy]phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.
What is the SMILES notation for [5,7-diamino-4-[2-[(4-bromophenyl)methoxy]phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The canonical SMILES for [5,7-diamino-4-[2-[(4-bromophenyl)methoxy]phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is N#CNC1=NC(c2ccccc2OCc2ccc(Br)cc2)c2c(nc(N)c(C#N)c2N)N1.
What is the InChIKey of [5,7-diamino-4-[2-[(4-bromophenyl)methoxy]phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The InChIKey is BABFNGKKQIJFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN8O/c23-13-7-5-12(6-8-13)10-32-16-4-2-1-3-14(16)19-17-18(26)15(9-24)20(27)30-21(17)31-22(29-19)28-11-25/h1-8,19H,10H2,(H6,26,27,28,29,30,31).
What are the key properties of [5,7-diamino-4-[2-[(4-bromophenyl)methoxy]phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
[5,7-diamino-4-[2-[(4-bromophenyl)methoxy]phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide has a molecular weight of 489.34 g/mol, XLogP of 3.40, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5,7-diamino-4-[2-[(4-bromophenyl)methoxy]phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is sourced from PubChem (CID 169379851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).