[4-(2-chlorobenzoyl)piperazin-1-yl]-[4-[6-(3-fluoroanilino)pyrimidin-4-yl]phenyl]methanone

C28H23ClFN5O2 — CID 118722078

IUPAC[4-(2-chlorobenzoyl)piperazin-1-yl]-[4-[6-(3-fluoroanilino)pyrimidin-4-yl]phenyl]methanone
SMILESO=C(c1ccc(-c2cc(Nc3cccc(F)c3)ncn2)cc1)N1CCN(C(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C28H23ClFN5O2/c29-24-7-2-1-6-23(24)28(37)35-14-12-34(13-15-35)27(36)20-10-8-19(9-11-20)25-17-26(32-18-31-25)33-22-5-3-4-21(30)16-22/h1-11,16-18H,12-15H2,(H,31,32,33)
InChIKeyFPITYFUREIBHFN-UHFFFAOYSA-N
MW515.98 g/mol
LogP5.28
Rot. Bonds5

About [4-(2-chlorobenzoyl)piperazin-1-yl]-[4-[6-(3-fluoroanilino)pyrimidin-4-yl]phenyl]methanone

[4-(2-chlorobenzoyl)piperazin-1-yl]-[4-[6-(3-fluoroanilino)pyrimidin-4-yl]phenyl]methanone (PubChem CID 118722078) has the molecular formula C28H23ClFN5O2 and a molecular weight of 515.98 g/mol. Its IUPAC name is [4-(2-chlorobenzoyl)piperazin-1-yl]-[4-[6-(3-fluoroanilino)pyrimidin-4-yl]phenyl]methanone.

Molecular Properties

Compound Name[4-(2-chlorobenzoyl)piperazin-1-yl]-[4-[6-(3-fluoroanilino)pyrimidin-4-yl]phenyl]methanone
PubChem CID118722078
Molecular FormulaC28H23ClFN5O2
Molecular Weight515.98 g/mol
Exact Mass515.15
IUPAC Name[4-(2-chlorobenzoyl)piperazin-1-yl]-[4-[6-(3-fluoroanilino)pyrimidin-4-yl]phenyl]methanone
SMILESO=C(c1ccc(-c2cc(Nc3cccc(F)c3)ncn2)cc1)N1CCN(C(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C28H23ClFN5O2/c29-24-7-2-1-6-23(24)28(37)35-14-12-34(13-15-35)27(36)20-10-8-19(9-11-20)25-17-26(32-18-31-25)33-22-5-3-4-21(30)16-22/h1-11,16-18H,12-15H2,(H,31,32,33)
InChIKeyFPITYFUREIBHFN-UHFFFAOYSA-N
XLogP5.28
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.98
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(2-chlorobenzoyl)piperazin-1-yl]-[4-[6-(3-fluoroanilino)pyrimidin-4-yl]phenyl]methanone?
The IUPAC name of [4-(2-chlorobenzoyl)piperazin-1-yl]-[4-[6-(3-fluoroanilino)pyrimidin-4-yl]phenyl]methanone (CID 118722078) is [4-(2-chlorobenzoyl)piperazin-1-yl]-[4-[6-(3-fluoroanilino)pyrimidin-4-yl]phenyl]methanone.
What is the SMILES notation for [4-(2-chlorobenzoyl)piperazin-1-yl]-[4-[6-(3-fluoroanilino)pyrimidin-4-yl]phenyl]methanone?
The canonical SMILES for [4-(2-chlorobenzoyl)piperazin-1-yl]-[4-[6-(3-fluoroanilino)pyrimidin-4-yl]phenyl]methanone is O=C(c1ccc(-c2cc(Nc3cccc(F)c3)ncn2)cc1)N1CCN(C(=O)c2ccccc2Cl)CC1.
What is the InChIKey of [4-(2-chlorobenzoyl)piperazin-1-yl]-[4-[6-(3-fluoroanilino)pyrimidin-4-yl]phenyl]methanone?
The InChIKey is FPITYFUREIBHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClFN5O2/c29-24-7-2-1-6-23(24)28(37)35-14-12-34(13-15-35)27(36)20-10-8-19(9-11-20)25-17-26(32-18-31-25)33-22-5-3-4-21(30)16-22/h1-11,16-18H,12-15H2,(H,31,32,33).
What are the key properties of [4-(2-chlorobenzoyl)piperazin-1-yl]-[4-[6-(3-fluoroanilino)pyrimidin-4-yl]phenyl]methanone?
[4-(2-chlorobenzoyl)piperazin-1-yl]-[4-[6-(3-fluoroanilino)pyrimidin-4-yl]phenyl]methanone has a molecular weight of 515.98 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chlorobenzoyl)piperazin-1-yl]-[4-[6-(3-fluoroanilino)pyrimidin-4-yl]phenyl]methanone is sourced from PubChem (CID 118722078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).