3-[2-chloro-4-(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)phenoxy]benzonitrile

C19H12ClN5O — CID 56851432

IUPAC3-[2-chloro-4-(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)phenoxy]benzonitrile
SMILESN#Cc1cccc(Oc2ccc(Nc3ncnc4cc[nH]c34)cc2Cl)c1
InChIInChI=1S/C19H12ClN5O/c20-15-9-13(25-19-18-16(6-7-22-18)23-11-24-19)4-5-17(15)26-14-3-1-2-12(8-14)10-21/h1-9,11,22H,(H,23,24,25)
InChIKeyJEQABWAFHZXXLZ-UHFFFAOYSA-N
MW361.79 g/mol
LogP5.02
Rot. Bonds4

About 3-[2-chloro-4-(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)phenoxy]benzonitrile

3-[2-chloro-4-(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)phenoxy]benzonitrile (PubChem CID 56851432) has the molecular formula C19H12ClN5O and a molecular weight of 361.79 g/mol. Its IUPAC name is 3-[2-chloro-4-(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)phenoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-chloro-4-(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)phenoxy]benzonitrile
PubChem CID56851432
Molecular FormulaC19H12ClN5O
Molecular Weight361.79 g/mol
Exact Mass361.07
IUPAC Name3-[2-chloro-4-(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)phenoxy]benzonitrile
SMILESN#Cc1cccc(Oc2ccc(Nc3ncnc4cc[nH]c34)cc2Cl)c1
InChIInChI=1S/C19H12ClN5O/c20-15-9-13(25-19-18-16(6-7-22-18)23-11-24-19)4-5-17(15)26-14-3-1-2-12(8-14)10-21/h1-9,11,22H,(H,23,24,25)
InChIKeyJEQABWAFHZXXLZ-UHFFFAOYSA-N
XLogP5.02
TPSA86.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.79
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)phenoxy]benzonitrile?
The IUPAC name of 3-[2-chloro-4-(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)phenoxy]benzonitrile (CID 56851432) is 3-[2-chloro-4-(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)phenoxy]benzonitrile.
What is the SMILES notation for 3-[2-chloro-4-(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)phenoxy]benzonitrile?
The canonical SMILES for 3-[2-chloro-4-(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)phenoxy]benzonitrile is N#Cc1cccc(Oc2ccc(Nc3ncnc4cc[nH]c34)cc2Cl)c1.
What is the InChIKey of 3-[2-chloro-4-(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)phenoxy]benzonitrile?
The InChIKey is JEQABWAFHZXXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN5O/c20-15-9-13(25-19-18-16(6-7-22-18)23-11-24-19)4-5-17(15)26-14-3-1-2-12(8-14)10-21/h1-9,11,22H,(H,23,24,25).
What are the key properties of 3-[2-chloro-4-(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)phenoxy]benzonitrile?
3-[2-chloro-4-(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)phenoxy]benzonitrile has a molecular weight of 361.79 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)phenoxy]benzonitrile is sourced from PubChem (CID 56851432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).