5-fluoro-2-N-[4-(2-methoxyethoxy)phenyl]-4-N-[4-[(2,3,4,5-tetrafluoro-6-methylsulfonylphenyl)methoxy]phenyl]pyrimidine-2,4-diamine

C27H23F5N4O5S — CID 167079756

IUPAC5-fluoro-2-N-[4-(2-methoxyethoxy)phenyl]-4-N-[4-[(2,3,4,5-tetrafluoro-6-methylsulfonylphenyl)methoxy]phenyl]pyrimidine-2,4-diamine
SMILESCOCCOc1ccc(Nc2ncc(F)c(Nc3ccc(OCc4c(F)c(F)c(F)c(F)c4S(C)(=O)=O)cc3)n2)cc1
InChIInChI=1S/C27H23F5N4O5S/c1-39-11-12-40-17-7-5-16(6-8-17)35-27-33-13-20(28)26(36-27)34-15-3-9-18(10-4-15)41-14-19-21(29)22(30)23(31)24(32)25(19)42(2,37)38/h3-10,13H,11-12,14H2,1-2H3,(H2,33,34,35,36)
InChIKeyLHXJAHVCSKFHEM-UHFFFAOYSA-N
MW610.56 g/mol
LogP5.67
Rot. Bonds12

About 5-fluoro-2-N-[4-(2-methoxyethoxy)phenyl]-4-N-[4-[(2,3,4,5-tetrafluoro-6-methylsulfonylphenyl)methoxy]phenyl]pyrimidine-2,4-diamine

5-fluoro-2-N-[4-(2-methoxyethoxy)phenyl]-4-N-[4-[(2,3,4,5-tetrafluoro-6-methylsulfonylphenyl)methoxy]phenyl]pyrimidine-2,4-diamine (PubChem CID 167079756) has the molecular formula C27H23F5N4O5S and a molecular weight of 610.56 g/mol. Its IUPAC name is 5-fluoro-2-N-[4-(2-methoxyethoxy)phenyl]-4-N-[4-[(2,3,4,5-tetrafluoro-6-methylsulfonylphenyl)methoxy]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-2-N-[4-(2-methoxyethoxy)phenyl]-4-N-[4-[(2,3,4,5-tetrafluoro-6-methylsulfonylphenyl)methoxy]phenyl]pyrimidine-2,4-diamine
PubChem CID167079756
Molecular FormulaC27H23F5N4O5S
Molecular Weight610.56 g/mol
Exact Mass610.13
IUPAC Name5-fluoro-2-N-[4-(2-methoxyethoxy)phenyl]-4-N-[4-[(2,3,4,5-tetrafluoro-6-methylsulfonylphenyl)methoxy]phenyl]pyrimidine-2,4-diamine
SMILESCOCCOc1ccc(Nc2ncc(F)c(Nc3ccc(OCc4c(F)c(F)c(F)c(F)c4S(C)(=O)=O)cc3)n2)cc1
InChIInChI=1S/C27H23F5N4O5S/c1-39-11-12-40-17-7-5-16(6-8-17)35-27-33-13-20(28)26(36-27)34-15-3-9-18(10-4-15)41-14-19-21(29)22(30)23(31)24(32)25(19)42(2,37)38/h3-10,13H,11-12,14H2,1-2H3,(H2,33,34,35,36)
InChIKeyLHXJAHVCSKFHEM-UHFFFAOYSA-N
XLogP5.67
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.56
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-N-[4-(2-methoxyethoxy)phenyl]-4-N-[4-[(2,3,4,5-tetrafluoro-6-methylsulfonylphenyl)methoxy]phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-2-N-[4-(2-methoxyethoxy)phenyl]-4-N-[4-[(2,3,4,5-tetrafluoro-6-methylsulfonylphenyl)methoxy]phenyl]pyrimidine-2,4-diamine (CID 167079756) is 5-fluoro-2-N-[4-(2-methoxyethoxy)phenyl]-4-N-[4-[(2,3,4,5-tetrafluoro-6-methylsulfonylphenyl)methoxy]phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-2-N-[4-(2-methoxyethoxy)phenyl]-4-N-[4-[(2,3,4,5-tetrafluoro-6-methylsulfonylphenyl)methoxy]phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-2-N-[4-(2-methoxyethoxy)phenyl]-4-N-[4-[(2,3,4,5-tetrafluoro-6-methylsulfonylphenyl)methoxy]phenyl]pyrimidine-2,4-diamine is COCCOc1ccc(Nc2ncc(F)c(Nc3ccc(OCc4c(F)c(F)c(F)c(F)c4S(C)(=O)=O)cc3)n2)cc1.
What is the InChIKey of 5-fluoro-2-N-[4-(2-methoxyethoxy)phenyl]-4-N-[4-[(2,3,4,5-tetrafluoro-6-methylsulfonylphenyl)methoxy]phenyl]pyrimidine-2,4-diamine?
The InChIKey is LHXJAHVCSKFHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F5N4O5S/c1-39-11-12-40-17-7-5-16(6-8-17)35-27-33-13-20(28)26(36-27)34-15-3-9-18(10-4-15)41-14-19-21(29)22(30)23(31)24(32)25(19)42(2,37)38/h3-10,13H,11-12,14H2,1-2H3,(H2,33,34,35,36).
What are the key properties of 5-fluoro-2-N-[4-(2-methoxyethoxy)phenyl]-4-N-[4-[(2,3,4,5-tetrafluoro-6-methylsulfonylphenyl)methoxy]phenyl]pyrimidine-2,4-diamine?
5-fluoro-2-N-[4-(2-methoxyethoxy)phenyl]-4-N-[4-[(2,3,4,5-tetrafluoro-6-methylsulfonylphenyl)methoxy]phenyl]pyrimidine-2,4-diamine has a molecular weight of 610.56 g/mol, XLogP of 5.67, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-N-[4-(2-methoxyethoxy)phenyl]-4-N-[4-[(2,3,4,5-tetrafluoro-6-methylsulfonylphenyl)methoxy]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 167079756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).