4-[[4-[4-(1-cyanoethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzamide

C20H17FN6O2 — CID 25069699

IUPAC4-[[4-[4-(1-cyanoethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzamide
SMILESCC(C#N)Oc1ccc(Nc2nc(Nc3ccc(C(N)=O)cc3)ncc2F)cc1
InChIInChI=1S/C20H17FN6O2/c1-12(10-22)29-16-8-6-14(7-9-16)25-19-17(21)11-24-20(27-19)26-15-4-2-13(3-5-15)18(23)28/h2-9,11-12H,1H3,(H2,23,28)(H2,24,25,26,27)
InChIKeySUACLZKVZKLFGA-UHFFFAOYSA-N
MW392.39 g/mol
LogP3.49
Rot. Bonds7

About 4-[[4-[4-(1-cyanoethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzamide

4-[[4-[4-(1-cyanoethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzamide (PubChem CID 25069699) has the molecular formula C20H17FN6O2 and a molecular weight of 392.39 g/mol. Its IUPAC name is 4-[[4-[4-(1-cyanoethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name4-[[4-[4-(1-cyanoethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzamide
PubChem CID25069699
Molecular FormulaC20H17FN6O2
Molecular Weight392.39 g/mol
Exact Mass392.14
IUPAC Name4-[[4-[4-(1-cyanoethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzamide
SMILESCC(C#N)Oc1ccc(Nc2nc(Nc3ccc(C(N)=O)cc3)ncc2F)cc1
InChIInChI=1S/C20H17FN6O2/c1-12(10-22)29-16-8-6-14(7-9-16)25-19-17(21)11-24-20(27-19)26-15-4-2-13(3-5-15)18(23)28/h2-9,11-12H,1H3,(H2,23,28)(H2,24,25,26,27)
InChIKeySUACLZKVZKLFGA-UHFFFAOYSA-N
XLogP3.49
TPSA125.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(1-cyanoethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzamide?
The IUPAC name of 4-[[4-[4-(1-cyanoethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzamide (CID 25069699) is 4-[[4-[4-(1-cyanoethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 4-[[4-[4-(1-cyanoethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 4-[[4-[4-(1-cyanoethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzamide is CC(C#N)Oc1ccc(Nc2nc(Nc3ccc(C(N)=O)cc3)ncc2F)cc1.
What is the InChIKey of 4-[[4-[4-(1-cyanoethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzamide?
The InChIKey is SUACLZKVZKLFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6O2/c1-12(10-22)29-16-8-6-14(7-9-16)25-19-17(21)11-24-20(27-19)26-15-4-2-13(3-5-15)18(23)28/h2-9,11-12H,1H3,(H2,23,28)(H2,24,25,26,27).
What are the key properties of 4-[[4-[4-(1-cyanoethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzamide?
4-[[4-[4-(1-cyanoethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzamide has a molecular weight of 392.39 g/mol, XLogP of 3.49, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(1-cyanoethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 25069699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).