7-[(2,5-difluorophenyl)methyl]-N-[4-(1,2,4-oxadiazol-3-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine

C21H14F2N6O — CID 11848013

IUPAC7-[(2,5-difluorophenyl)methyl]-N-[4-(1,2,4-oxadiazol-3-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
SMILESFc1ccc(F)c(Cn2ccc3cnc(Nc4ccc(-c5ncon5)cc4)nc32)c1
InChIInChI=1S/C21H14F2N6O/c22-16-3-6-18(23)15(9-16)11-29-8-7-14-10-24-21(27-20(14)29)26-17-4-1-13(2-5-17)19-25-12-30-28-19/h1-10,12H,11H2,(H,24,26,27)
InChIKeyVRMIFGOHLOQGOT-UHFFFAOYSA-N
MW404.38 g/mol
LogP4.55
Rot. Bonds5

About 7-[(2,5-difluorophenyl)methyl]-N-[4-(1,2,4-oxadiazol-3-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine

7-[(2,5-difluorophenyl)methyl]-N-[4-(1,2,4-oxadiazol-3-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 11848013) has the molecular formula C21H14F2N6O and a molecular weight of 404.38 g/mol. Its IUPAC name is 7-[(2,5-difluorophenyl)methyl]-N-[4-(1,2,4-oxadiazol-3-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-[(2,5-difluorophenyl)methyl]-N-[4-(1,2,4-oxadiazol-3-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID11848013
Molecular FormulaC21H14F2N6O
Molecular Weight404.38 g/mol
Exact Mass404.12
IUPAC Name7-[(2,5-difluorophenyl)methyl]-N-[4-(1,2,4-oxadiazol-3-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
SMILESFc1ccc(F)c(Cn2ccc3cnc(Nc4ccc(-c5ncon5)cc4)nc32)c1
InChIInChI=1S/C21H14F2N6O/c22-16-3-6-18(23)15(9-16)11-29-8-7-14-10-24-21(27-20(14)29)26-17-4-1-13(2-5-17)19-25-12-30-28-19/h1-10,12H,11H2,(H,24,26,27)
InChIKeyVRMIFGOHLOQGOT-UHFFFAOYSA-N
XLogP4.55
TPSA81.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(2,5-difluorophenyl)methyl]-N-[4-(1,2,4-oxadiazol-3-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 7-[(2,5-difluorophenyl)methyl]-N-[4-(1,2,4-oxadiazol-3-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine (CID 11848013) is 7-[(2,5-difluorophenyl)methyl]-N-[4-(1,2,4-oxadiazol-3-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 7-[(2,5-difluorophenyl)methyl]-N-[4-(1,2,4-oxadiazol-3-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 7-[(2,5-difluorophenyl)methyl]-N-[4-(1,2,4-oxadiazol-3-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine is Fc1ccc(F)c(Cn2ccc3cnc(Nc4ccc(-c5ncon5)cc4)nc32)c1.
What is the InChIKey of 7-[(2,5-difluorophenyl)methyl]-N-[4-(1,2,4-oxadiazol-3-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is VRMIFGOHLOQGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N6O/c22-16-3-6-18(23)15(9-16)11-29-8-7-14-10-24-21(27-20(14)29)26-17-4-1-13(2-5-17)19-25-12-30-28-19/h1-10,12H,11H2,(H,24,26,27).
What are the key properties of 7-[(2,5-difluorophenyl)methyl]-N-[4-(1,2,4-oxadiazol-3-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine?
7-[(2,5-difluorophenyl)methyl]-N-[4-(1,2,4-oxadiazol-3-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 404.38 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,5-difluorophenyl)methyl]-N-[4-(1,2,4-oxadiazol-3-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 11848013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).