[4-(2-fluorobenzoyl)piperazin-1-yl]-[4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]methanone

C29H26FN5O3 — CID 122190830

IUPAC[4-(2-fluorobenzoyl)piperazin-1-yl]-[4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]methanone
SMILESCOc1ccc(Nc2cc(-c3ccc(C(=O)N4CCN(C(=O)c5ccccc5F)CC4)cc3)ncn2)cc1
InChIInChI=1S/C29H26FN5O3/c1-38-23-12-10-22(11-13-23)33-27-18-26(31-19-32-27)20-6-8-21(9-7-20)28(36)34-14-16-35(17-15-34)29(37)24-4-2-3-5-25(24)30/h2-13,18-19H,14-17H2,1H3,(H,31,32,33)
InChIKeyZVHXEGRGZMBSBS-UHFFFAOYSA-N
MW511.56 g/mol
LogP4.63
Rot. Bonds6

About [4-(2-fluorobenzoyl)piperazin-1-yl]-[4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]methanone

[4-(2-fluorobenzoyl)piperazin-1-yl]-[4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]methanone (PubChem CID 122190830) has the molecular formula C29H26FN5O3 and a molecular weight of 511.56 g/mol. Its IUPAC name is [4-(2-fluorobenzoyl)piperazin-1-yl]-[4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]methanone.

Molecular Properties

Compound Name[4-(2-fluorobenzoyl)piperazin-1-yl]-[4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]methanone
PubChem CID122190830
Molecular FormulaC29H26FN5O3
Molecular Weight511.56 g/mol
Exact Mass511.20
IUPAC Name[4-(2-fluorobenzoyl)piperazin-1-yl]-[4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]methanone
SMILESCOc1ccc(Nc2cc(-c3ccc(C(=O)N4CCN(C(=O)c5ccccc5F)CC4)cc3)ncn2)cc1
InChIInChI=1S/C29H26FN5O3/c1-38-23-12-10-22(11-13-23)33-27-18-26(31-19-32-27)20-6-8-21(9-7-20)28(36)34-14-16-35(17-15-34)29(37)24-4-2-3-5-25(24)30/h2-13,18-19H,14-17H2,1H3,(H,31,32,33)
InChIKeyZVHXEGRGZMBSBS-UHFFFAOYSA-N
XLogP4.63
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.56
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(2-fluorobenzoyl)piperazin-1-yl]-[4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]methanone?
The IUPAC name of [4-(2-fluorobenzoyl)piperazin-1-yl]-[4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]methanone (CID 122190830) is [4-(2-fluorobenzoyl)piperazin-1-yl]-[4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]methanone.
What is the SMILES notation for [4-(2-fluorobenzoyl)piperazin-1-yl]-[4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]methanone?
The canonical SMILES for [4-(2-fluorobenzoyl)piperazin-1-yl]-[4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]methanone is COc1ccc(Nc2cc(-c3ccc(C(=O)N4CCN(C(=O)c5ccccc5F)CC4)cc3)ncn2)cc1.
What is the InChIKey of [4-(2-fluorobenzoyl)piperazin-1-yl]-[4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]methanone?
The InChIKey is ZVHXEGRGZMBSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN5O3/c1-38-23-12-10-22(11-13-23)33-27-18-26(31-19-32-27)20-6-8-21(9-7-20)28(36)34-14-16-35(17-15-34)29(37)24-4-2-3-5-25(24)30/h2-13,18-19H,14-17H2,1H3,(H,31,32,33).
What are the key properties of [4-(2-fluorobenzoyl)piperazin-1-yl]-[4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]methanone?
[4-(2-fluorobenzoyl)piperazin-1-yl]-[4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]methanone has a molecular weight of 511.56 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluorobenzoyl)piperazin-1-yl]-[4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]methanone is sourced from PubChem (CID 122190830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).