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

C29H26ClN5O3 — CID 118722088

IUPAC[4-(2-chlorobenzoyl)piperazin-1-yl]-[4-[6-(3-methoxyanilino)pyrimidin-4-yl]phenyl]methanone
SMILESCOc1cccc(Nc2cc(-c3ccc(C(=O)N4CCN(C(=O)c5ccccc5Cl)CC4)cc3)ncn2)c1
InChIInChI=1S/C29H26ClN5O3/c1-38-23-6-4-5-22(17-23)33-27-18-26(31-19-32-27)20-9-11-21(12-10-20)28(36)34-13-15-35(16-14-34)29(37)24-7-2-3-8-25(24)30/h2-12,17-19H,13-16H2,1H3,(H,31,32,33)
InChIKeyUBMOUUZFYDEVMY-UHFFFAOYSA-N
MW528.01 g/mol
LogP5.15
Rot. Bonds6

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

[4-(2-chlorobenzoyl)piperazin-1-yl]-[4-[6-(3-methoxyanilino)pyrimidin-4-yl]phenyl]methanone (PubChem CID 118722088) has the molecular formula C29H26ClN5O3 and a molecular weight of 528.01 g/mol. Its IUPAC name is [4-(2-chlorobenzoyl)piperazin-1-yl]-[4-[6-(3-methoxyanilino)pyrimidin-4-yl]phenyl]methanone.

Molecular Properties

Compound Name[4-(2-chlorobenzoyl)piperazin-1-yl]-[4-[6-(3-methoxyanilino)pyrimidin-4-yl]phenyl]methanone
PubChem CID118722088
Molecular FormulaC29H26ClN5O3
Molecular Weight528.01 g/mol
Exact Mass527.17
IUPAC Name[4-(2-chlorobenzoyl)piperazin-1-yl]-[4-[6-(3-methoxyanilino)pyrimidin-4-yl]phenyl]methanone
SMILESCOc1cccc(Nc2cc(-c3ccc(C(=O)N4CCN(C(=O)c5ccccc5Cl)CC4)cc3)ncn2)c1
InChIInChI=1S/C29H26ClN5O3/c1-38-23-6-4-5-22(17-23)33-27-18-26(31-19-32-27)20-9-11-21(12-10-20)28(36)34-13-15-35(16-14-34)29(37)24-7-2-3-8-25(24)30/h2-12,17-19H,13-16H2,1H3,(H,31,32,33)
InChIKeyUBMOUUZFYDEVMY-UHFFFAOYSA-N
XLogP5.15
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.01
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(2-chlorobenzoyl)piperazin-1-yl]-[4-[6-(3-methoxyanilino)pyrimidin-4-yl]phenyl]methanone?
The IUPAC name of [4-(2-chlorobenzoyl)piperazin-1-yl]-[4-[6-(3-methoxyanilino)pyrimidin-4-yl]phenyl]methanone (CID 118722088) is [4-(2-chlorobenzoyl)piperazin-1-yl]-[4-[6-(3-methoxyanilino)pyrimidin-4-yl]phenyl]methanone.
What is the SMILES notation for [4-(2-chlorobenzoyl)piperazin-1-yl]-[4-[6-(3-methoxyanilino)pyrimidin-4-yl]phenyl]methanone?
The canonical SMILES for [4-(2-chlorobenzoyl)piperazin-1-yl]-[4-[6-(3-methoxyanilino)pyrimidin-4-yl]phenyl]methanone is COc1cccc(Nc2cc(-c3ccc(C(=O)N4CCN(C(=O)c5ccccc5Cl)CC4)cc3)ncn2)c1.
What is the InChIKey of [4-(2-chlorobenzoyl)piperazin-1-yl]-[4-[6-(3-methoxyanilino)pyrimidin-4-yl]phenyl]methanone?
The InChIKey is UBMOUUZFYDEVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN5O3/c1-38-23-6-4-5-22(17-23)33-27-18-26(31-19-32-27)20-9-11-21(12-10-20)28(36)34-13-15-35(16-14-34)29(37)24-7-2-3-8-25(24)30/h2-12,17-19H,13-16H2,1H3,(H,31,32,33).
What are the key properties of [4-(2-chlorobenzoyl)piperazin-1-yl]-[4-[6-(3-methoxyanilino)pyrimidin-4-yl]phenyl]methanone?
[4-(2-chlorobenzoyl)piperazin-1-yl]-[4-[6-(3-methoxyanilino)pyrimidin-4-yl]phenyl]methanone has a molecular weight of 528.01 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chlorobenzoyl)piperazin-1-yl]-[4-[6-(3-methoxyanilino)pyrimidin-4-yl]phenyl]methanone is sourced from PubChem (CID 118722088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).