[4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone

C22H22FN5O2 — CID 134800052

IUPAC[4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)N1CCN(c2nccc(Nc3ccccc3F)n2)CC1
InChIInChI=1S/C22H22FN5O2/c1-30-19-9-5-2-6-16(19)21(29)27-12-14-28(15-13-27)22-24-11-10-20(26-22)25-18-8-4-3-7-17(18)23/h2-11H,12-15H2,1H3,(H,24,25,26)
InChIKeyKCVFVGSYDYZAKZ-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.33
Rot. Bonds5

About [4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone

[4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone (PubChem CID 134800052) has the molecular formula C22H22FN5O2 and a molecular weight of 407.45 g/mol. Its IUPAC name is [4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone
PubChem CID134800052
Molecular FormulaC22H22FN5O2
Molecular Weight407.45 g/mol
Exact Mass407.18
IUPAC Name[4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)N1CCN(c2nccc(Nc3ccccc3F)n2)CC1
InChIInChI=1S/C22H22FN5O2/c1-30-19-9-5-2-6-16(19)21(29)27-12-14-28(15-13-27)22-24-11-10-20(26-22)25-18-8-4-3-7-17(18)23/h2-11H,12-15H2,1H3,(H,24,25,26)
InChIKeyKCVFVGSYDYZAKZ-UHFFFAOYSA-N
XLogP3.33
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone?
The IUPAC name of [4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone (CID 134800052) is [4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone.
What is the SMILES notation for [4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone?
The canonical SMILES for [4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone is COc1ccccc1C(=O)N1CCN(c2nccc(Nc3ccccc3F)n2)CC1.
What is the InChIKey of [4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone?
The InChIKey is KCVFVGSYDYZAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O2/c1-30-19-9-5-2-6-16(19)21(29)27-12-14-28(15-13-27)22-24-11-10-20(26-22)25-18-8-4-3-7-17(18)23/h2-11H,12-15H2,1H3,(H,24,25,26).
What are the key properties of [4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone?
[4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone has a molecular weight of 407.45 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 134800052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).