1-[3-[[6-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]phenyl]pyrimidin-4-yl]amino]phenyl]ethanone

C30H26FN5O3 — CID 118722072

IUPAC1-[3-[[6-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]phenyl]pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2cc(-c3ccc(C(=O)N4CCN(C(=O)c5ccccc5F)CC4)cc3)ncn2)c1
InChIInChI=1S/C30H26FN5O3/c1-20(37)23-5-4-6-24(17-23)34-28-18-27(32-19-33-28)21-9-11-22(12-10-21)29(38)35-13-15-36(16-14-35)30(39)25-7-2-3-8-26(25)31/h2-12,17-19H,13-16H2,1H3,(H,32,33,34)
InChIKeySNVFOGVFJDTZIR-UHFFFAOYSA-N
MW523.57 g/mol
LogP4.83
Rot. Bonds6

About 1-[3-[[6-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]phenyl]pyrimidin-4-yl]amino]phenyl]ethanone

1-[3-[[6-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]phenyl]pyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 118722072) has the molecular formula C30H26FN5O3 and a molecular weight of 523.57 g/mol. Its IUPAC name is 1-[3-[[6-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]phenyl]pyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[6-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]phenyl]pyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID118722072
Molecular FormulaC30H26FN5O3
Molecular Weight523.57 g/mol
Exact Mass523.20
IUPAC Name1-[3-[[6-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]phenyl]pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2cc(-c3ccc(C(=O)N4CCN(C(=O)c5ccccc5F)CC4)cc3)ncn2)c1
InChIInChI=1S/C30H26FN5O3/c1-20(37)23-5-4-6-24(17-23)34-28-18-27(32-19-33-28)21-9-11-22(12-10-21)29(38)35-13-15-36(16-14-35)30(39)25-7-2-3-8-26(25)31/h2-12,17-19H,13-16H2,1H3,(H,32,33,34)
InChIKeySNVFOGVFJDTZIR-UHFFFAOYSA-N
XLogP4.83
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.57
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]phenyl]pyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[6-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]phenyl]pyrimidin-4-yl]amino]phenyl]ethanone (CID 118722072) is 1-[3-[[6-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]phenyl]pyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[6-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]phenyl]pyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[6-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]phenyl]pyrimidin-4-yl]amino]phenyl]ethanone is CC(=O)c1cccc(Nc2cc(-c3ccc(C(=O)N4CCN(C(=O)c5ccccc5F)CC4)cc3)ncn2)c1.
What is the InChIKey of 1-[3-[[6-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]phenyl]pyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is SNVFOGVFJDTZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN5O3/c1-20(37)23-5-4-6-24(17-23)34-28-18-27(32-19-33-28)21-9-11-22(12-10-21)29(38)35-13-15-36(16-14-35)30(39)25-7-2-3-8-26(25)31/h2-12,17-19H,13-16H2,1H3,(H,32,33,34).
What are the key properties of 1-[3-[[6-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]phenyl]pyrimidin-4-yl]amino]phenyl]ethanone?
1-[3-[[6-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]phenyl]pyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 523.57 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6-[4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]phenyl]pyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 118722072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).