N-[2-[4-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine

C20H14ClF3N6O — CID 58174236

IUPACN-[2-[4-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine
SMILESFC(F)(F)c1ccnc(Cl)c1Oc1ccc(CCNc2ncnc3nccnc23)cc1
InChIInChI=1S/C20H14ClF3N6O/c21-17-16(14(6-8-26-17)20(22,23)24)31-13-3-1-12(2-4-13)5-7-27-18-15-19(30-11-29-18)28-10-9-25-15/h1-4,6,8-11H,5,7H2,(H,27,28,29,30)
InChIKeyXDWAGTBFKVPPOJ-UHFFFAOYSA-N
MW446.82 g/mol
LogP4.93
Rot. Bonds6

About N-[2-[4-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine

N-[2-[4-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine (PubChem CID 58174236) has the molecular formula C20H14ClF3N6O and a molecular weight of 446.82 g/mol. Its IUPAC name is N-[2-[4-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine.

Molecular Properties

Compound NameN-[2-[4-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine
PubChem CID58174236
Molecular FormulaC20H14ClF3N6O
Molecular Weight446.82 g/mol
Exact Mass446.09
IUPAC NameN-[2-[4-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine
SMILESFC(F)(F)c1ccnc(Cl)c1Oc1ccc(CCNc2ncnc3nccnc23)cc1
InChIInChI=1S/C20H14ClF3N6O/c21-17-16(14(6-8-26-17)20(22,23)24)31-13-3-1-12(2-4-13)5-7-27-18-15-19(30-11-29-18)28-10-9-25-15/h1-4,6,8-11H,5,7H2,(H,27,28,29,30)
InChIKeyXDWAGTBFKVPPOJ-UHFFFAOYSA-N
XLogP4.93
TPSA85.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.82
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

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-[4-[[4-(1,1-difluoroethyl)-6-methoxy-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine
CID 51000642
N-[2-[4-[(3,5,6-trifluoro-2-pyridinyl)oxy]phenyl]ethyl]pteridin-4-amine
CID 58174056
N-[2-(4-phenylphenyl)ethyl]pteridin-4-amine
CID 58174286
N-[2-[4-[(3-methoxy-1,2,4-thiadiazol-5-yl)oxy]phenyl]ethyl]pteridin-4-amine
CID 58174143
6-chloro-N-[2-[4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine
CID 58174092
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
5,6-dichloro-N-[2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine
CID 90131350
N-[2-[3-propoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine
CID 58174065
5,6-dichloro-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine
CID 90131355
N-[2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethyl]pteridin-4-amine;4-[2-(pteridin-4-ylamino)ethyl]phenol
CID 161366630

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine?
The IUPAC name of N-[2-[4-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine (CID 58174236) is N-[2-[4-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine.
What is the SMILES notation for N-[2-[4-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine?
The canonical SMILES for N-[2-[4-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine is FC(F)(F)c1ccnc(Cl)c1Oc1ccc(CCNc2ncnc3nccnc23)cc1.
What is the InChIKey of N-[2-[4-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine?
The InChIKey is XDWAGTBFKVPPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N6O/c21-17-16(14(6-8-26-17)20(22,23)24)31-13-3-1-12(2-4-13)5-7-27-18-15-19(30-11-29-18)28-10-9-25-15/h1-4,6,8-11H,5,7H2,(H,27,28,29,30).
What are the key properties of N-[2-[4-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine?
N-[2-[4-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine has a molecular weight of 446.82 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine is sourced from PubChem (CID 58174236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).