N-[2-[3-bromo-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine;methyl 5-[2-(pteridin-4-ylamino)ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzoate

C42H31BrF6N12O4 — CID 159078971

IUPACN-[2-[3-bromo-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine;methyl 5-[2-(pteridin-4-ylamino)ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
SMILESCOC(=O)c1cc(CCNc2ncnc3nccnc23)ccc1Oc1cc(C(F)(F)F)ccn1.FC(F)(F)c1ccnc(Oc2ccc(CCNc3ncnc4nccnc34)cc2Br)c1
InChIInChI=1S/C22H17F3N6O3.C20H14BrF3N6O/c1-33-21(32)15-10-13(4-6-28-19-18-20(31-12-30-19)29-9-8-27-18)2-3-16(15)34-17-11-14(5-7-26-17)22(23,24)25;21-14-9-12(3-5-27-18-17-19(30-11-29-18)28-8-7-26-17)1-2-15(14)31-16-10-13(4-6-25-16)20(22,23)24/h2-3,5,7-12H,4,6H2,1H3,(H,28,29,30,31);1-2,4,6-11H,3,5H2,(H,27,28,29,30)
InChIKeyKAPPTDHBVNWHDV-UHFFFAOYSA-N
MW961.68 g/mol
LogP9.11
Rot. Bonds13

About N-[2-[3-bromo-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine;methyl 5-[2-(pteridin-4-ylamino)ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzoate

N-[2-[3-bromo-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine;methyl 5-[2-(pteridin-4-ylamino)ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzoate (PubChem CID 159078971) has the molecular formula C42H31BrF6N12O4 and a molecular weight of 961.68 g/mol. Its IUPAC name is N-[2-[3-bromo-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine;methyl 5-[2-(pteridin-4-ylamino)ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzoate.

Molecular Properties

Compound NameN-[2-[3-bromo-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine;methyl 5-[2-(pteridin-4-ylamino)ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
PubChem CID159078971
Molecular FormulaC42H31BrF6N12O4
Molecular Weight961.68 g/mol
Exact Mass960.17
IUPAC NameN-[2-[3-bromo-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine;methyl 5-[2-(pteridin-4-ylamino)ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
SMILESCOC(=O)c1cc(CCNc2ncnc3nccnc23)ccc1Oc1cc(C(F)(F)F)ccn1.FC(F)(F)c1ccnc(Oc2ccc(CCNc3ncnc4nccnc34)cc2Br)c1
InChIInChI=1S/C22H17F3N6O3.C20H14BrF3N6O/c1-33-21(32)15-10-13(4-6-28-19-18-20(31-12-30-19)29-9-8-27-18)2-3-16(15)34-17-11-14(5-7-26-17)22(23,24)25;21-14-9-12(3-5-27-18-17-19(30-11-29-18)28-8-7-26-17)1-2-15(14)31-16-10-13(4-6-25-16)20(22,23)24/h2-3,5,7-12H,4,6H2,1H3,(H,28,29,30,31);1-2,4,6-11H,3,5H2,(H,27,28,29,30)
InChIKeyKAPPTDHBVNWHDV-UHFFFAOYSA-N
XLogP9.11
TPSA197.72 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500961.68
LogP ≤ 59.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze N-[2-[3-bromo-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine;methyl 5-[2-(pteridin-4-ylamino)ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzoate with MolForge

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Related Compounds

5-[2-(Pteridin-4-ylamino)-ethyl]-2-(4-trifluoromethylpyridin-2-yloxy)-benzoic acid, methyl ester
CID 58174211
5-[2-(Pteridin-4-ylamino)ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 67032221
2-Hydroxy-1-[5-[2-(pteridin-4-ylamino)ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propan-1-one
CID 68384137
6-bromo-2-[1-(4-methoxyphenyl)propan-2-yl]pyrido[2,3-d]pyrimidine;N-[5-(2-ethylpyrido[2,3-d]pyrimidin-6-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[5-[2-[(4-methoxyphenyl)methyl-methylamino]pyrido[2,3-d]pyrimidin-6-yl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 162013147

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-bromo-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine;methyl 5-[2-(pteridin-4-ylamino)ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
The IUPAC name of N-[2-[3-bromo-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine;methyl 5-[2-(pteridin-4-ylamino)ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzoate (CID 159078971) is N-[2-[3-bromo-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine;methyl 5-[2-(pteridin-4-ylamino)ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzoate.
What is the SMILES notation for N-[2-[3-bromo-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine;methyl 5-[2-(pteridin-4-ylamino)ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
The canonical SMILES for N-[2-[3-bromo-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine;methyl 5-[2-(pteridin-4-ylamino)ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzoate is COC(=O)c1cc(CCNc2ncnc3nccnc23)ccc1Oc1cc(C(F)(F)F)ccn1.FC(F)(F)c1ccnc(Oc2ccc(CCNc3ncnc4nccnc34)cc2Br)c1.
What is the InChIKey of N-[2-[3-bromo-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine;methyl 5-[2-(pteridin-4-ylamino)ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
The InChIKey is KAPPTDHBVNWHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6O3.C20H14BrF3N6O/c1-33-21(32)15-10-13(4-6-28-19-18-20(31-12-30-19)29-9-8-27-18)2-3-16(15)34-17-11-14(5-7-26-17)22(23,24)25;21-14-9-12(3-5-27-18-17-19(30-11-29-18)28-8-7-26-17)1-2-15(14)31-16-10-13(4-6-25-16)20(22,23)24/h2-3,5,7-12H,4,6H2,1H3,(H,28,29,30,31);1-2,4,6-11H,3,5H2,(H,27,28,29,30).
What are the key properties of N-[2-[3-bromo-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine;methyl 5-[2-(pteridin-4-ylamino)ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzoate?
N-[2-[3-bromo-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine;methyl 5-[2-(pteridin-4-ylamino)ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzoate has a molecular weight of 961.68 g/mol, XLogP of 9.11, 13 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-bromo-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine;methyl 5-[2-(pteridin-4-ylamino)ethyl]-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]benzoate is sourced from PubChem (CID 159078971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).