N-[2-[4-[[4-(1,1-difluoroethyl)-6-methoxy-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine;N-[2-[4-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-2-yl]oxyphenyl]ethyl]pteridin-4-amine

C43H38F4N12O4 — CID 159535284

IUPACN-[2-[4-[[4-(1,1-difluoroethyl)-6-methoxy-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine;N-[2-[4-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-2-yl]oxyphenyl]ethyl]pteridin-4-amine
SMILESCC(F)(F)c1cc[n+]([O-])c(Oc2ccc(CCNc3ncnc4nccnc34)cc2)c1.COc1cc(C(C)(F)F)cc(Oc2ccc(CCNc3ncnc4nccnc34)cc2)n1
InChIInChI=1S/C22H20F2N6O2.C21H18F2N6O2/c1-22(23,24)15-11-17(31-2)30-18(12-15)32-16-5-3-14(4-6-16)7-8-26-20-19-21(29-13-28-20)27-10-9-25-19;1-21(22,23)15-7-11-29(30)17(12-15)31-16-4-2-14(3-5-16)6-8-25-19-18-20(28-13-27-19)26-10-9-24-18/h3-6,9-13H,7-8H2,1-2H3,(H,26,27,28,29);2-5,7,9-13H,6,8H2,1H3,(H,25,26,27,28)
InChIKeyMDMVSBZBOGRVHA-UHFFFAOYSA-N
MW862.85 g/mol
LogP7.99
Rot. Bonds15

About N-[2-[4-[[4-(1,1-difluoroethyl)-6-methoxy-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine;N-[2-[4-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-2-yl]oxyphenyl]ethyl]pteridin-4-amine

N-[2-[4-[[4-(1,1-difluoroethyl)-6-methoxy-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine;N-[2-[4-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-2-yl]oxyphenyl]ethyl]pteridin-4-amine (PubChem CID 159535284) has the molecular formula C43H38F4N12O4 and a molecular weight of 862.85 g/mol. Its IUPAC name is N-[2-[4-[[4-(1,1-difluoroethyl)-6-methoxy-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine;N-[2-[4-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-2-yl]oxyphenyl]ethyl]pteridin-4-amine.

Molecular Properties

Compound NameN-[2-[4-[[4-(1,1-difluoroethyl)-6-methoxy-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine;N-[2-[4-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-2-yl]oxyphenyl]ethyl]pteridin-4-amine
PubChem CID159535284
Molecular FormulaC43H38F4N12O4
Molecular Weight862.85 g/mol
Exact Mass862.31
IUPAC NameN-[2-[4-[[4-(1,1-difluoroethyl)-6-methoxy-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine;N-[2-[4-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-2-yl]oxyphenyl]ethyl]pteridin-4-amine
SMILESCC(F)(F)c1cc[n+]([O-])c(Oc2ccc(CCNc3ncnc4nccnc34)cc2)c1.COc1cc(C(C)(F)F)cc(Oc2ccc(CCNc3ncnc4nccnc34)cc2)n1
InChIInChI=1S/C22H20F2N6O2.C21H18F2N6O2/c1-22(23,24)15-11-17(31-2)30-18(12-15)32-16-5-3-14(4-6-16)7-8-26-20-19-21(29-13-28-20)27-10-9-25-19;1-21(22,23)15-7-11-29(30)17(12-15)31-16-4-2-14(3-5-16)6-8-25-19-18-20(28-13-27-19)26-10-9-24-18/h3-6,9-13H,7-8H2,1-2H3,(H,26,27,28,29);2-5,7,9-13H,6,8H2,1H3,(H,25,26,27,28)
InChIKeyMDMVSBZBOGRVHA-UHFFFAOYSA-N
XLogP7.99
TPSA194.70 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500862.85
LogP ≤ 57.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[2-[4-[[4-(1,1-difluoroethyl)-6-methoxy-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine;N-[2-[4-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-2-yl]oxyphenyl]ethyl]pteridin-4-amine with MolForge

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Related Compounds

N-[2-[4-[[4-(1,1-difluoroethyl)-6-methoxy-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine
CID 51000642
N-[2-(4-methoxyphenyl)ethyl]pteridin-4-amine
CID 58174186
N-[2-[4-[(6-fluoro-2-pyridinyl)oxy]phenyl]ethyl]pteridin-4-amine
CID 58174220
N-[2-[3-methoxy-4-[1-oxido-4-(trifluoromethyl)pyridin-1-ium-2-yl]oxyphenyl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
CID 58338034
N-[2-[4-[(3,5,6-trifluoro-2-pyridinyl)oxy]phenyl]ethyl]pteridin-4-amine
CID 58174056
N-[2-[3-propoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine
CID 58174065
N-[2-[4-[(3-methoxy-1,2,4-thiadiazol-5-yl)oxy]phenyl]ethyl]pteridin-4-amine
CID 58174143
N-[2-[4-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine
CID 58174236
N-[2-[4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
CID 58338071
N-[2-(3-bromo-4-methoxyphenyl)ethyl]pteridin-4-amine
CID 58174262
6-chloro-N-[2-[4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine
CID 58174092
N-[2-(4-phenylphenyl)ethyl]pteridin-4-amine
CID 58174286

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[4-(1,1-difluoroethyl)-6-methoxy-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine;N-[2-[4-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-2-yl]oxyphenyl]ethyl]pteridin-4-amine?
The IUPAC name of N-[2-[4-[[4-(1,1-difluoroethyl)-6-methoxy-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine;N-[2-[4-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-2-yl]oxyphenyl]ethyl]pteridin-4-amine (CID 159535284) is N-[2-[4-[[4-(1,1-difluoroethyl)-6-methoxy-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine;N-[2-[4-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-2-yl]oxyphenyl]ethyl]pteridin-4-amine.
What is the SMILES notation for N-[2-[4-[[4-(1,1-difluoroethyl)-6-methoxy-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine;N-[2-[4-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-2-yl]oxyphenyl]ethyl]pteridin-4-amine?
The canonical SMILES for N-[2-[4-[[4-(1,1-difluoroethyl)-6-methoxy-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine;N-[2-[4-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-2-yl]oxyphenyl]ethyl]pteridin-4-amine is CC(F)(F)c1cc[n+]([O-])c(Oc2ccc(CCNc3ncnc4nccnc34)cc2)c1.COc1cc(C(C)(F)F)cc(Oc2ccc(CCNc3ncnc4nccnc34)cc2)n1.
What is the InChIKey of N-[2-[4-[[4-(1,1-difluoroethyl)-6-methoxy-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine;N-[2-[4-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-2-yl]oxyphenyl]ethyl]pteridin-4-amine?
The InChIKey is MDMVSBZBOGRVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N6O2.C21H18F2N6O2/c1-22(23,24)15-11-17(31-2)30-18(12-15)32-16-5-3-14(4-6-16)7-8-26-20-19-21(29-13-28-20)27-10-9-25-19;1-21(22,23)15-7-11-29(30)17(12-15)31-16-4-2-14(3-5-16)6-8-25-19-18-20(28-13-27-19)26-10-9-24-18/h3-6,9-13H,7-8H2,1-2H3,(H,26,27,28,29);2-5,7,9-13H,6,8H2,1H3,(H,25,26,27,28).
What are the key properties of N-[2-[4-[[4-(1,1-difluoroethyl)-6-methoxy-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine;N-[2-[4-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-2-yl]oxyphenyl]ethyl]pteridin-4-amine?
N-[2-[4-[[4-(1,1-difluoroethyl)-6-methoxy-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine;N-[2-[4-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-2-yl]oxyphenyl]ethyl]pteridin-4-amine has a molecular weight of 862.85 g/mol, XLogP of 7.99, 15 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[4-(1,1-difluoroethyl)-6-methoxy-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine;N-[2-[4-[4-(1,1-difluoroethyl)-1-oxidopyridin-1-ium-2-yl]oxyphenyl]ethyl]pteridin-4-amine is sourced from PubChem (CID 159535284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).