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

C16H12F2N8O — CID 169378767

IUPAC[5,7-diamino-6-cyano-4-[3-(difluoromethoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
SMILESN#CNC1=NC(c2cccc(OC(F)F)c2)c2c(nc(N)c(C#N)c2N)N1
InChIInChI=1S/C16H12F2N8O/c17-15(18)27-8-3-1-2-7(4-8)12-10-11(21)9(5-19)13(22)25-14(10)26-16(24-12)23-6-20/h1-4,12,15H,(H6,21,22,23,24,25,26)
InChIKeyKRQCOUUMRCOIQF-UHFFFAOYSA-N
MW370.32 g/mol
LogP1.66
Rot. Bonds3

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

[5,7-diamino-6-cyano-4-[3-(difluoromethoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (PubChem CID 169378767) has the molecular formula C16H12F2N8O and a molecular weight of 370.32 g/mol. Its IUPAC name is [5,7-diamino-6-cyano-4-[3-(difluoromethoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

Molecular Properties

Compound Name[5,7-diamino-6-cyano-4-[3-(difluoromethoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
PubChem CID169378767
Molecular FormulaC16H12F2N8O
Molecular Weight370.32 g/mol
Exact Mass370.11
IUPAC Name[5,7-diamino-6-cyano-4-[3-(difluoromethoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
SMILESN#CNC1=NC(c2cccc(OC(F)F)c2)c2c(nc(N)c(C#N)c2N)N1
InChIInChI=1S/C16H12F2N8O/c17-15(18)27-8-3-1-2-7(4-8)12-10-11(21)9(5-19)13(22)25-14(10)26-16(24-12)23-6-20/h1-4,12,15H,(H6,21,22,23,24,25,26)
InChIKeyKRQCOUUMRCOIQF-UHFFFAOYSA-N
XLogP1.66
TPSA158.16 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.32
LogP ≤ 51.66
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

[3-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl] acetate
CID 169378799
[5,7-diamino-6-cyano-4-[5-(difluoromethoxy)-2-fluorophenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380925
[5,7-diamino-6-cyano-4-(3-cyclopropylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379616
[5,7-diamino-6-cyano-4-[2-(difluoromethoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378709
[5,7-diamino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379634
[5,7-diamino-6-cyano-4-[3-[(4-nitrophenyl)methoxy]phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379960
[5,7-diamino-6-cyano-4-(2-ethynyl-6-fluorophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169380937
[5,7-diamino-6-cyano-4-[3-(1,3-dioxan-2-yl)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379741
[5,7-diamino-6-cyano-4-(3-pyrrolidin-1-ylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379762
[5,7-diamino-6-cyano-4-(3,4-dimethylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169378500
[4-[3-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]phenyl]boronic acid
CID 169381447
[5,7-diamino-6-cyano-4-(3-propylsulfanylphenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
CID 169379063

Frequently Asked Questions

What is the IUPAC name of [5,7-diamino-6-cyano-4-[3-(difluoromethoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The IUPAC name of [5,7-diamino-6-cyano-4-[3-(difluoromethoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (CID 169378767) is [5,7-diamino-6-cyano-4-[3-(difluoromethoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.
What is the SMILES notation for [5,7-diamino-6-cyano-4-[3-(difluoromethoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The canonical SMILES for [5,7-diamino-6-cyano-4-[3-(difluoromethoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is N#CNC1=NC(c2cccc(OC(F)F)c2)c2c(nc(N)c(C#N)c2N)N1.
What is the InChIKey of [5,7-diamino-6-cyano-4-[3-(difluoromethoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
The InChIKey is KRQCOUUMRCOIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N8O/c17-15(18)27-8-3-1-2-7(4-8)12-10-11(21)9(5-19)13(22)25-14(10)26-16(24-12)23-6-20/h1-4,12,15H,(H6,21,22,23,24,25,26).
What are the key properties of [5,7-diamino-6-cyano-4-[3-(difluoromethoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?
[5,7-diamino-6-cyano-4-[3-(difluoromethoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide has a molecular weight of 370.32 g/mol, XLogP of 1.66, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5,7-diamino-6-cyano-4-[3-(difluoromethoxy)phenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is sourced from PubChem (CID 169378767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).