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

C30H29N5O4 — CID 122190867

IUPAC[4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone
SMILESCOc1ccc(Nc2cc(-c3ccc(C(=O)N4CCN(C(=O)c5ccc(OC)cc5)CC4)cc3)ncn2)cc1
InChIInChI=1S/C30H29N5O4/c1-38-25-11-7-23(8-12-25)30(37)35-17-15-34(16-18-35)29(36)22-5-3-21(4-6-22)27-19-28(32-20-31-27)33-24-9-13-26(39-2)14-10-24/h3-14,19-20H,15-18H2,1-2H3,(H,31,32,33)
InChIKeyFBHDWWMPDJITQI-UHFFFAOYSA-N
MW523.59 g/mol
LogP4.50
Rot. Bonds7

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

[4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone (PubChem CID 122190867) has the molecular formula C30H29N5O4 and a molecular weight of 523.59 g/mol. Its IUPAC name is [4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone
PubChem CID122190867
Molecular FormulaC30H29N5O4
Molecular Weight523.59 g/mol
Exact Mass523.22
IUPAC Name[4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone
SMILESCOc1ccc(Nc2cc(-c3ccc(C(=O)N4CCN(C(=O)c5ccc(OC)cc5)CC4)cc3)ncn2)cc1
InChIInChI=1S/C30H29N5O4/c1-38-25-11-7-23(8-12-25)30(37)35-17-15-34(16-18-35)29(36)22-5-3-21(4-6-22)27-19-28(32-20-31-27)33-24-9-13-26(39-2)14-10-24/h3-14,19-20H,15-18H2,1-2H3,(H,31,32,33)
InChIKeyFBHDWWMPDJITQI-UHFFFAOYSA-N
XLogP4.50
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone?
The IUPAC name of [4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone (CID 122190867) is [4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone is COc1ccc(Nc2cc(-c3ccc(C(=O)N4CCN(C(=O)c5ccc(OC)cc5)CC4)cc3)ncn2)cc1.
What is the InChIKey of [4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone?
The InChIKey is FBHDWWMPDJITQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O4/c1-38-25-11-7-23(8-12-25)30(37)35-17-15-34(16-18-35)29(36)22-5-3-21(4-6-22)27-19-28(32-20-31-27)33-24-9-13-26(39-2)14-10-24/h3-14,19-20H,15-18H2,1-2H3,(H,31,32,33).
What are the key properties of [4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone?
[4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone has a molecular weight of 523.59 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-[4-(4-methoxybenzoyl)piperazin-1-yl]methanone is sourced from PubChem (CID 122190867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).