3-[4-(dimethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile

C15H12FN5 — CID 72706401

IUPAC3-[4-(dimethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile
SMILESCN(C)c1ncnc2[nH]cc(-c3cc(C#N)ccc3F)c12
InChIInChI=1S/C15H12FN5/c1-21(2)15-13-11(7-18-14(13)19-8-20-15)10-5-9(6-17)3-4-12(10)16/h3-5,7-8H,1-2H3,(H,18,19,20)
InChIKeyRNFUZCRIGVXDNJ-UHFFFAOYSA-N
MW281.29 g/mol
LogP2.70
Rot. Bonds2

About 3-[4-(dimethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile

3-[4-(dimethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile (PubChem CID 72706401) has the molecular formula C15H12FN5 and a molecular weight of 281.29 g/mol. Its IUPAC name is 3-[4-(dimethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[4-(dimethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile
PubChem CID72706401
Molecular FormulaC15H12FN5
Molecular Weight281.29 g/mol
Exact Mass281.11
IUPAC Name3-[4-(dimethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile
SMILESCN(C)c1ncnc2[nH]cc(-c3cc(C#N)ccc3F)c12
InChIInChI=1S/C15H12FN5/c1-21(2)15-13-11(7-18-14(13)19-8-20-15)10-5-9(6-17)3-4-12(10)16/h3-5,7-8H,1-2H3,(H,18,19,20)
InChIKeyRNFUZCRIGVXDNJ-UHFFFAOYSA-N
XLogP2.70
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile?
The IUPAC name of 3-[4-(dimethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile (CID 72706401) is 3-[4-(dimethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[4-(dimethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[4-(dimethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile is CN(C)c1ncnc2[nH]cc(-c3cc(C#N)ccc3F)c12.
What is the InChIKey of 3-[4-(dimethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile?
The InChIKey is RNFUZCRIGVXDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN5/c1-21(2)15-13-11(7-18-14(13)19-8-20-15)10-5-9(6-17)3-4-12(10)16/h3-5,7-8H,1-2H3,(H,18,19,20).
What are the key properties of 3-[4-(dimethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile?
3-[4-(dimethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile has a molecular weight of 281.29 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4-fluorobenzonitrile is sourced from PubChem (CID 72706401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).