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

C20H14BrN9 — CID 169380083

IUPAC[5,7-diamino-4-[4-(5-bromo-2-pyridinyl)phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
SMILESN#CNC1=NC(c2ccc(-c3ccc(Br)cn3)cc2)c2c(nc(N)c(C#N)c2N)N1
InChIInChI=1S/C20H14BrN9/c21-12-5-6-14(26-8-12)10-1-3-11(4-2-10)17-15-16(24)13(7-22)18(25)29-19(15)30-20(28-17)27-9-23/h1-6,8,17H,(H6,24,25,27,28,29,30)
InChIKeyIOXNPHNRQJDQOB-UHFFFAOYSA-N
MW460.30 g/mol
LogP2.88
Rot. Bonds2

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

[5,7-diamino-4-[4-(5-bromo-2-pyridinyl)phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (PubChem CID 169380083) has the molecular formula C20H14BrN9 and a molecular weight of 460.30 g/mol. Its IUPAC name is [5,7-diamino-4-[4-(5-bromo-2-pyridinyl)phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

Molecular Properties

Compound Name[5,7-diamino-4-[4-(5-bromo-2-pyridinyl)phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
PubChem CID169380083
Molecular FormulaC20H14BrN9
Molecular Weight460.30 g/mol
Exact Mass459.06
IUPAC Name[5,7-diamino-4-[4-(5-bromo-2-pyridinyl)phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
SMILESN#CNC1=NC(c2ccc(-c3ccc(Br)cn3)cc2)c2c(nc(N)c(C#N)c2N)N1
InChIInChI=1S/C20H14BrN9/c21-12-5-6-14(26-8-12)10-1-3-11(4-2-10)17-15-16(24)13(7-22)18(25)29-19(15)30-20(28-17)27-9-23/h1-6,8,17H,(H6,24,25,27,28,29,30)
InChIKeyIOXNPHNRQJDQOB-UHFFFAOYSA-N
XLogP2.88
TPSA161.82 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.30
LogP ≤ 52.88
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-6-cyano-4-(4-ethylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378464
[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-[4-(3-cyanopropoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380487
[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-(3,4-dimethylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378500
[5,7-diamino-6-cyano-4-[4-(diethylamino)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378498
[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-morpholin-4-ylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378706
[5,7-diamino-6-cyano-4-[3-(6-fluoro-3-pyridinyl)-5-methylphenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169381429
[5,7-diamino-6-cyano-4-(3-cyclopropylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379616
[5,7-diamino-4-[2-[(4-bromophenyl)methoxy]phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379851
[5,7-diamino-6-cyano-4-[3-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380941

Frequently Asked Questions

What is the IUPAC name of [5,7-diamino-4-[4-(5-bromo-2-pyridinyl)phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The IUPAC name of [5,7-diamino-4-[4-(5-bromo-2-pyridinyl)phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (CID 169380083) is [5,7-diamino-4-[4-(5-bromo-2-pyridinyl)phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.
What is the SMILES notation for [5,7-diamino-4-[4-(5-bromo-2-pyridinyl)phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The canonical SMILES for [5,7-diamino-4-[4-(5-bromo-2-pyridinyl)phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is N#CNC1=NC(c2ccc(-c3ccc(Br)cn3)cc2)c2c(nc(N)c(C#N)c2N)N1.
What is the InChIKey of [5,7-diamino-4-[4-(5-bromo-2-pyridinyl)phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The InChIKey is IOXNPHNRQJDQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrN9/c21-12-5-6-14(26-8-12)10-1-3-11(4-2-10)17-15-16(24)13(7-22)18(25)29-19(15)30-20(28-17)27-9-23/h1-6,8,17H,(H6,24,25,27,28,29,30).
What are the key properties of [5,7-diamino-4-[4-(5-bromo-2-pyridinyl)phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
[5,7-diamino-4-[4-(5-bromo-2-pyridinyl)phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide has a molecular weight of 460.30 g/mol, XLogP of 2.88, 2 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-(5-bromo-2-pyridinyl)phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is sourced from PubChem (CID 169380083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).