N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-fluorocyclopropane-1-carboxamide

C22H27FN4O2 — CID 176869994

IUPACN-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-fluorocyclopropane-1-carboxamide
SMILESCc1ncnc(C)c1-c1cc(NC(=O)C2(F)CC2)ccc1OCCN1CCCC1
InChIInChI=1S/C22H27FN4O2/c1-15-20(16(2)25-14-24-15)18-13-17(26-21(28)22(23)7-8-22)5-6-19(18)29-12-11-27-9-3-4-10-27/h5-6,13-14H,3-4,7-12H2,1-2H3,(H,26,28)
InChIKeyVISOWUYUGWGFFV-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.68
Rot. Bonds7

About N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-fluorocyclopropane-1-carboxamide

N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-fluorocyclopropane-1-carboxamide (PubChem CID 176869994) has the molecular formula C22H27FN4O2 and a molecular weight of 398.48 g/mol. Its IUPAC name is N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-fluorocyclopropane-1-carboxamide
PubChem CID176869994
Molecular FormulaC22H27FN4O2
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC NameN-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-fluorocyclopropane-1-carboxamide
SMILESCc1ncnc(C)c1-c1cc(NC(=O)C2(F)CC2)ccc1OCCN1CCCC1
InChIInChI=1S/C22H27FN4O2/c1-15-20(16(2)25-14-24-15)18-13-17(26-21(28)22(23)7-8-22)5-6-19(18)29-12-11-27-9-3-4-10-27/h5-6,13-14H,3-4,7-12H2,1-2H3,(H,26,28)
InChIKeyVISOWUYUGWGFFV-UHFFFAOYSA-N
XLogP3.68
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-fluorocyclopropane-1-carboxamide?
The IUPAC name of N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-fluorocyclopropane-1-carboxamide (CID 176869994) is N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-fluorocyclopropane-1-carboxamide?
The canonical SMILES for N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-fluorocyclopropane-1-carboxamide is Cc1ncnc(C)c1-c1cc(NC(=O)C2(F)CC2)ccc1OCCN1CCCC1.
What is the InChIKey of N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-fluorocyclopropane-1-carboxamide?
The InChIKey is VISOWUYUGWGFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O2/c1-15-20(16(2)25-14-24-15)18-13-17(26-21(28)22(23)7-8-22)5-6-19(18)29-12-11-27-9-3-4-10-27/h5-6,13-14H,3-4,7-12H2,1-2H3,(H,26,28).
What are the key properties of N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-fluorocyclopropane-1-carboxamide?
N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-fluorocyclopropane-1-carboxamide has a molecular weight of 398.48 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 176869994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).