4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-(4-fluorophenyl)pyrimidine-2,4-diamine

C23H15F3N6O — CID 58733331

IUPAC4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-(4-fluorophenyl)pyrimidine-2,4-diamine
SMILESNc1nc(Nc2cc(F)c(Oc3ccnc4[nH]ccc34)c(F)c2)cc(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H15F3N6O/c24-13-3-1-12(2-4-13)18-11-20(32-23(27)31-18)30-14-9-16(25)21(17(26)10-14)33-19-6-8-29-22-15(19)5-7-28-22/h1-11H,(H,28,29)(H3,27,30,31,32)
InChIKeyHXEWSOAYCDCLGR-UHFFFAOYSA-N
MW448.41 g/mol
LogP5.56
Rot. Bonds5

About 4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-(4-fluorophenyl)pyrimidine-2,4-diamine

4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-(4-fluorophenyl)pyrimidine-2,4-diamine (PubChem CID 58733331) has the molecular formula C23H15F3N6O and a molecular weight of 448.41 g/mol. Its IUPAC name is 4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-(4-fluorophenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-(4-fluorophenyl)pyrimidine-2,4-diamine
PubChem CID58733331
Molecular FormulaC23H15F3N6O
Molecular Weight448.41 g/mol
Exact Mass448.13
IUPAC Name4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-(4-fluorophenyl)pyrimidine-2,4-diamine
SMILESNc1nc(Nc2cc(F)c(Oc3ccnc4[nH]ccc34)c(F)c2)cc(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H15F3N6O/c24-13-3-1-12(2-4-13)18-11-20(32-23(27)31-18)30-14-9-16(25)21(17(26)10-14)33-19-6-8-29-22-15(19)5-7-28-22/h1-11H,(H,28,29)(H3,27,30,31,32)
InChIKeyHXEWSOAYCDCLGR-UHFFFAOYSA-N
XLogP5.56
TPSA101.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.41
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-(4-fluorophenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-(4-fluorophenyl)pyrimidine-2,4-diamine (CID 58733331) is 4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-(4-fluorophenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-(4-fluorophenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-(4-fluorophenyl)pyrimidine-2,4-diamine is Nc1nc(Nc2cc(F)c(Oc3ccnc4[nH]ccc34)c(F)c2)cc(-c2ccc(F)cc2)n1.
What is the InChIKey of 4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-(4-fluorophenyl)pyrimidine-2,4-diamine?
The InChIKey is HXEWSOAYCDCLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N6O/c24-13-3-1-12(2-4-13)18-11-20(32-23(27)31-18)30-14-9-16(25)21(17(26)10-14)33-19-6-8-29-22-15(19)5-7-28-22/h1-11H,(H,28,29)(H3,27,30,31,32).
What are the key properties of 4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-(4-fluorophenyl)pyrimidine-2,4-diamine?
4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-(4-fluorophenyl)pyrimidine-2,4-diamine has a molecular weight of 448.41 g/mol, XLogP of 5.56, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-(4-fluorophenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 58733331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).