phenyl-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]methanone

C19H14N4O — CID 166464564

IUPACphenyl-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]methanone
SMILESO=C(c1ccccc1)c1ccc(Nc2ncnc3[nH]ccc23)cc1
InChIInChI=1S/C19H14N4O/c24-17(13-4-2-1-3-5-13)14-6-8-15(9-7-14)23-19-16-10-11-20-18(16)21-12-22-19/h1-12H,(H2,20,21,22,23)
InChIKeyXGGPMDVLGJQXOK-UHFFFAOYSA-N
MW314.35 g/mol
LogP3.93
Rot. Bonds4

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

phenyl-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]methanone (PubChem CID 166464564) has the molecular formula C19H14N4O and a molecular weight of 314.35 g/mol. Its IUPAC name is phenyl-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]methanone.

Molecular Properties

Compound Namephenyl-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]methanone
PubChem CID166464564
Molecular FormulaC19H14N4O
Molecular Weight314.35 g/mol
Exact Mass314.12
IUPAC Namephenyl-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]methanone
SMILESO=C(c1ccccc1)c1ccc(Nc2ncnc3[nH]ccc23)cc1
InChIInChI=1S/C19H14N4O/c24-17(13-4-2-1-3-5-13)14-6-8-15(9-7-14)23-19-16-10-11-20-18(16)21-12-22-19/h1-12H,(H2,20,21,22,23)
InChIKeyXGGPMDVLGJQXOK-UHFFFAOYSA-N
XLogP3.93
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of phenyl-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]methanone?
The IUPAC name of phenyl-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]methanone (CID 166464564) is phenyl-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]methanone.
What is the SMILES notation for phenyl-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]methanone?
The canonical SMILES for phenyl-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]methanone is O=C(c1ccccc1)c1ccc(Nc2ncnc3[nH]ccc23)cc1.
What is the InChIKey of phenyl-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]methanone?
The InChIKey is XGGPMDVLGJQXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O/c24-17(13-4-2-1-3-5-13)14-6-8-15(9-7-14)23-19-16-10-11-20-18(16)21-12-22-19/h1-12H,(H2,20,21,22,23).
What are the key properties of phenyl-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]methanone?
phenyl-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]methanone has a molecular weight of 314.35 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]methanone is sourced from PubChem (CID 166464564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).