4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenoxy]benzonitrile

C19H13N5O — CID 166464579

IUPAC4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenoxy]benzonitrile
SMILESN#Cc1ccc(Oc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1
InChIInChI=1S/C19H13N5O/c20-11-13-1-5-15(6-2-13)25-16-7-3-14(4-8-16)24-19-17-9-10-21-18(17)22-12-23-19/h1-10,12H,(H2,21,22,23,24)
InChIKeyREEAJCIZAHBQJU-UHFFFAOYSA-N
MW327.35 g/mol
LogP4.37
Rot. Bonds4

About 4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenoxy]benzonitrile

4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenoxy]benzonitrile (PubChem CID 166464579) has the molecular formula C19H13N5O and a molecular weight of 327.35 g/mol. Its IUPAC name is 4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenoxy]benzonitrile.

Molecular Properties

Compound Name4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenoxy]benzonitrile
PubChem CID166464579
Molecular FormulaC19H13N5O
Molecular Weight327.35 g/mol
Exact Mass327.11
IUPAC Name4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenoxy]benzonitrile
SMILESN#Cc1ccc(Oc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1
InChIInChI=1S/C19H13N5O/c20-11-13-1-5-15(6-2-13)25-16-7-3-14(4-8-16)24-19-17-9-10-21-18(17)22-12-23-19/h1-10,12H,(H2,21,22,23,24)
InChIKeyREEAJCIZAHBQJU-UHFFFAOYSA-N
XLogP4.37
TPSA86.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenoxy]benzonitrile?
The IUPAC name of 4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenoxy]benzonitrile (CID 166464579) is 4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenoxy]benzonitrile.
What is the SMILES notation for 4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenoxy]benzonitrile?
The canonical SMILES for 4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenoxy]benzonitrile is N#Cc1ccc(Oc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1.
What is the InChIKey of 4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenoxy]benzonitrile?
The InChIKey is REEAJCIZAHBQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5O/c20-11-13-1-5-15(6-2-13)25-16-7-3-14(4-8-16)24-19-17-9-10-21-18(17)22-12-23-19/h1-10,12H,(H2,21,22,23,24).
What are the key properties of 4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenoxy]benzonitrile?
4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenoxy]benzonitrile has a molecular weight of 327.35 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenoxy]benzonitrile is sourced from PubChem (CID 166464579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).