[4-(3,4-difluorobenzoyl)piperazin-1-yl]-[4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]methanone

C29H25F2N5O3 — CID 122190870

IUPAC[4-(3,4-difluorobenzoyl)piperazin-1-yl]-[4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]methanone
SMILESCOc1ccc(Nc2cc(-c3ccc(C(=O)N4CCN(C(=O)c5ccc(F)c(F)c5)CC4)cc3)ncn2)cc1
InChIInChI=1S/C29H25F2N5O3/c1-39-23-9-7-22(8-10-23)34-27-17-26(32-18-33-27)19-2-4-20(5-3-19)28(37)35-12-14-36(15-13-35)29(38)21-6-11-24(30)25(31)16-21/h2-11,16-18H,12-15H2,1H3,(H,32,33,34)
InChIKeyQLTAMRDHDUIPIY-UHFFFAOYSA-N
MW529.55 g/mol
LogP4.77
Rot. Bonds6

About [4-(3,4-difluorobenzoyl)piperazin-1-yl]-[4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]methanone

[4-(3,4-difluorobenzoyl)piperazin-1-yl]-[4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]methanone (PubChem CID 122190870) has the molecular formula C29H25F2N5O3 and a molecular weight of 529.55 g/mol. Its IUPAC name is [4-(3,4-difluorobenzoyl)piperazin-1-yl]-[4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]methanone.

Molecular Properties

Compound Name[4-(3,4-difluorobenzoyl)piperazin-1-yl]-[4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]methanone
PubChem CID122190870
Molecular FormulaC29H25F2N5O3
Molecular Weight529.55 g/mol
Exact Mass529.19
IUPAC Name[4-(3,4-difluorobenzoyl)piperazin-1-yl]-[4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]methanone
SMILESCOc1ccc(Nc2cc(-c3ccc(C(=O)N4CCN(C(=O)c5ccc(F)c(F)c5)CC4)cc3)ncn2)cc1
InChIInChI=1S/C29H25F2N5O3/c1-39-23-9-7-22(8-10-23)34-27-17-26(32-18-33-27)19-2-4-20(5-3-19)28(37)35-12-14-36(15-13-35)29(38)21-6-11-24(30)25(31)16-21/h2-11,16-18H,12-15H2,1H3,(H,32,33,34)
InChIKeyQLTAMRDHDUIPIY-UHFFFAOYSA-N
XLogP4.77
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.55
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(3,4-difluorobenzoyl)piperazin-1-yl]-[4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]methanone?
The IUPAC name of [4-(3,4-difluorobenzoyl)piperazin-1-yl]-[4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]methanone (CID 122190870) is [4-(3,4-difluorobenzoyl)piperazin-1-yl]-[4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]methanone.
What is the SMILES notation for [4-(3,4-difluorobenzoyl)piperazin-1-yl]-[4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]methanone?
The canonical SMILES for [4-(3,4-difluorobenzoyl)piperazin-1-yl]-[4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]methanone is COc1ccc(Nc2cc(-c3ccc(C(=O)N4CCN(C(=O)c5ccc(F)c(F)c5)CC4)cc3)ncn2)cc1.
What is the InChIKey of [4-(3,4-difluorobenzoyl)piperazin-1-yl]-[4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]methanone?
The InChIKey is QLTAMRDHDUIPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N5O3/c1-39-23-9-7-22(8-10-23)34-27-17-26(32-18-33-27)19-2-4-20(5-3-19)28(37)35-12-14-36(15-13-35)29(38)21-6-11-24(30)25(31)16-21/h2-11,16-18H,12-15H2,1H3,(H,32,33,34).
What are the key properties of [4-(3,4-difluorobenzoyl)piperazin-1-yl]-[4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]methanone?
[4-(3,4-difluorobenzoyl)piperazin-1-yl]-[4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]methanone has a molecular weight of 529.55 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-difluorobenzoyl)piperazin-1-yl]-[4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]methanone is sourced from PubChem (CID 122190870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).