N-[2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine;N-[2-[4-[[6-(2-methoxyethoxy)-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine

C43H35ClF6N12O4 — CID 158857044

IUPACN-[2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine;N-[2-[4-[[6-(2-methoxyethoxy)-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine
SMILESCOCCOc1cc(C(F)(F)F)cc(Oc2ccc(CCNc3ncnc4nccnc34)cc2)n1.FC(F)(F)c1cc(Cl)nc(Oc2ccc(CCNc3ncnc4nccnc34)cc2)c1
InChIInChI=1S/C23H21F3N6O3.C20H14ClF3N6O/c1-33-10-11-34-18-12-16(23(24,25)26)13-19(32-18)35-17-4-2-15(3-5-17)6-7-28-21-20-22(31-14-30-21)29-9-8-27-20;21-15-9-13(20(22,23)24)10-16(30-15)31-14-3-1-12(2-4-14)5-6-26-18-17-19(29-11-28-18)27-8-7-25-17/h2-5,8-9,12-14H,6-7,10-11H2,1H3,(H,28,29,30,31);1-4,7-11H,5-6H2,(H,26,27,28,29)
InChIKeyJAEMIMHMJIDMPN-UHFFFAOYSA-N
MW933.27 g/mol
LogP9.24
Rot. Bonds16

About N-[2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine;N-[2-[4-[[6-(2-methoxyethoxy)-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine

N-[2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine;N-[2-[4-[[6-(2-methoxyethoxy)-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine (PubChem CID 158857044) has the molecular formula C43H35ClF6N12O4 and a molecular weight of 933.27 g/mol. Its IUPAC name is N-[2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine;N-[2-[4-[[6-(2-methoxyethoxy)-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine.

Molecular Properties

Compound NameN-[2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine;N-[2-[4-[[6-(2-methoxyethoxy)-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine
PubChem CID158857044
Molecular FormulaC43H35ClF6N12O4
Molecular Weight933.27 g/mol
Exact Mass932.25
IUPAC NameN-[2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine;N-[2-[4-[[6-(2-methoxyethoxy)-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine
SMILESCOCCOc1cc(C(F)(F)F)cc(Oc2ccc(CCNc3ncnc4nccnc34)cc2)n1.FC(F)(F)c1cc(Cl)nc(Oc2ccc(CCNc3ncnc4nccnc34)cc2)c1
InChIInChI=1S/C23H21F3N6O3.C20H14ClF3N6O/c1-33-10-11-34-18-12-16(23(24,25)26)13-19(32-18)35-17-4-2-15(3-5-17)6-7-28-21-20-22(31-14-30-21)29-9-8-27-20;21-15-9-13(20(22,23)24)10-16(30-15)31-14-3-1-12(2-4-14)5-6-26-18-17-19(29-11-28-18)27-8-7-25-17/h2-5,8-9,12-14H,6-7,10-11H2,1H3,(H,28,29,30,31);1-4,7-11H,5-6H2,(H,26,27,28,29)
InChIKeyJAEMIMHMJIDMPN-UHFFFAOYSA-N
XLogP9.24
TPSA189.88 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.27
LogP ≤ 59.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

2-(5-chloro-2-fluoro-phenyl)-N4-(3-fluoro-4-pyridyl)-N7-[(4-methoxyphenyl)methyl]pyrido[2,3-d]pyrimidine-4,7-diamine
CID 11989449
4-(6-Chloro-3-quinolylamino)-2-[6-(3,3-difluoro-4-piperidyloxy)-5-methoxy-3-pyridylamino]pyrimidine
CID 176369240
N-(3-chloro-4-fluorophenyl)-6-(4-methoxyphenyl)pyrimido[5,4-d]pyrimidin-4-amine
CID 19709420
N-[2-[4-[4-(trifluoromethyl)pyridin-2-yl]oxyphenyl]ethyl]pteridin-4-amine
CID 50915148
N-[2-[4-[6-methoxy-4-(trifluoromethyl)pyridin-2-yl]oxyphenyl]ethyl]pteridin-4-amine
CID 51000557
N-[2-[6-[4-(trifluoromethyl)phenoxy]pyridin-3-yl]ethyl]pteridin-4-amine
CID 51000563
Pteridin-4-yl-{2-[4-(3,5,6-trifluoro-4-trifluoromethyl-pyridin-2-yloxy)-phenyl]-ethyl}-amine
CID 51000641
N-[2-[4-[4-(1,1-difluoroethyl)-6-methoxypyridin-2-yl]oxyphenyl]ethyl]pteridin-4-amine
CID 51000642
N-[2-[4-[3-fluoro-5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]ethyl]-6,7-dimethylpteridin-4-amine
CID 51000733
2-N-[4-[[[4-[2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]ethoxy]phenyl]methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine
CID 57714636
2-N-[4-[[4-[2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]ethoxy]phenyl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine
CID 57715530
N-[2-[4-[(3,5,6-trifluoro-2-pyridinyl)oxy]phenyl]ethyl]pteridin-4-amine
CID 58174056

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine;N-[2-[4-[[6-(2-methoxyethoxy)-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine?
The IUPAC name of N-[2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine;N-[2-[4-[[6-(2-methoxyethoxy)-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine (CID 158857044) is N-[2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine;N-[2-[4-[[6-(2-methoxyethoxy)-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine.
What is the SMILES notation for N-[2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine;N-[2-[4-[[6-(2-methoxyethoxy)-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine?
The canonical SMILES for N-[2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine;N-[2-[4-[[6-(2-methoxyethoxy)-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine is COCCOc1cc(C(F)(F)F)cc(Oc2ccc(CCNc3ncnc4nccnc34)cc2)n1.FC(F)(F)c1cc(Cl)nc(Oc2ccc(CCNc3ncnc4nccnc34)cc2)c1.
What is the InChIKey of N-[2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine;N-[2-[4-[[6-(2-methoxyethoxy)-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine?
The InChIKey is JAEMIMHMJIDMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O3.C20H14ClF3N6O/c1-33-10-11-34-18-12-16(23(24,25)26)13-19(32-18)35-17-4-2-15(3-5-17)6-7-28-21-20-22(31-14-30-21)29-9-8-27-20;21-15-9-13(20(22,23)24)10-16(30-15)31-14-3-1-12(2-4-14)5-6-26-18-17-19(29-11-28-18)27-8-7-25-17/h2-5,8-9,12-14H,6-7,10-11H2,1H3,(H,28,29,30,31);1-4,7-11H,5-6H2,(H,26,27,28,29).
What are the key properties of N-[2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine;N-[2-[4-[[6-(2-methoxyethoxy)-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine?
N-[2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine;N-[2-[4-[[6-(2-methoxyethoxy)-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine has a molecular weight of 933.27 g/mol, XLogP of 9.24, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine;N-[2-[4-[[6-(2-methoxyethoxy)-4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pteridin-4-amine is sourced from PubChem (CID 158857044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).