2-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetaldehyde

C24H27N5O2 — CID 87768559

IUPAC2-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetaldehyde
SMILESCOc1ccc(-c2cnc(Nc3ccc(C(C=O)N4CCN(C)CC4)cc3)nc2)cc1
InChIInChI=1S/C24H27N5O2/c1-28-11-13-29(14-12-28)23(17-30)19-3-7-21(8-4-19)27-24-25-15-20(16-26-24)18-5-9-22(31-2)10-6-18/h3-10,15-17,23H,11-14H2,1-2H3,(H,25,26,27)
InChIKeyXMPGLXWJKGXXHA-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.38
Rot. Bonds7

About 2-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetaldehyde

2-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetaldehyde (PubChem CID 87768559) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetaldehyde
PubChem CID87768559
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name2-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetaldehyde
SMILESCOc1ccc(-c2cnc(Nc3ccc(C(C=O)N4CCN(C)CC4)cc3)nc2)cc1
InChIInChI=1S/C24H27N5O2/c1-28-11-13-29(14-12-28)23(17-30)19-3-7-21(8-4-19)27-24-25-15-20(16-26-24)18-5-9-22(31-2)10-6-18/h3-10,15-17,23H,11-14H2,1-2H3,(H,25,26,27)
InChIKeyXMPGLXWJKGXXHA-UHFFFAOYSA-N
XLogP3.38
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetaldehyde?
The IUPAC name of 2-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetaldehyde (CID 87768559) is 2-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetaldehyde.
What is the SMILES notation for 2-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetaldehyde?
The canonical SMILES for 2-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetaldehyde is COc1ccc(-c2cnc(Nc3ccc(C(C=O)N4CCN(C)CC4)cc3)nc2)cc1.
What is the InChIKey of 2-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetaldehyde?
The InChIKey is XMPGLXWJKGXXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-28-11-13-29(14-12-28)23(17-30)19-3-7-21(8-4-19)27-24-25-15-20(16-26-24)18-5-9-22(31-2)10-6-18/h3-10,15-17,23H,11-14H2,1-2H3,(H,25,26,27).
What are the key properties of 2-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetaldehyde?
2-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetaldehyde has a molecular weight of 417.51 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetaldehyde is sourced from PubChem (CID 87768559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).