1-[4-[4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone

C25H26N6O — CID 11510156

IUPAC1-[4-[4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Nc3nccc(-c4cn(C)c5ccccc45)n3)cc2)CC1
InChIInChI=1S/C25H26N6O/c1-18(32)30-13-15-31(16-14-30)20-9-7-19(8-10-20)27-25-26-12-11-23(28-25)22-17-29(2)24-6-4-3-5-21(22)24/h3-12,17H,13-16H2,1-2H3,(H,26,27,28)
InChIKeyYOKHLVWWBFXTHA-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.05
Rot. Bonds4

About 1-[4-[4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone

1-[4-[4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (PubChem CID 11510156) has the molecular formula C25H26N6O and a molecular weight of 426.52 g/mol. Its IUPAC name is 1-[4-[4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
PubChem CID11510156
Molecular FormulaC25H26N6O
Molecular Weight426.52 g/mol
Exact Mass426.22
IUPAC Name1-[4-[4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Nc3nccc(-c4cn(C)c5ccccc45)n3)cc2)CC1
InChIInChI=1S/C25H26N6O/c1-18(32)30-13-15-31(16-14-30)20-9-7-19(8-10-20)27-25-26-12-11-23(28-25)22-17-29(2)24-6-4-3-5-21(22)24/h3-12,17H,13-16H2,1-2H3,(H,26,27,28)
InChIKeyYOKHLVWWBFXTHA-UHFFFAOYSA-N
XLogP4.05
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 1-[4-[4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (CID 11510156) is 1-[4-[4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(Nc3nccc(-c4cn(C)c5ccccc45)n3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The InChIKey is YOKHLVWWBFXTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O/c1-18(32)30-13-15-31(16-14-30)20-9-7-19(8-10-20)27-25-26-12-11-23(28-25)22-17-29(2)24-6-4-3-5-21(22)24/h3-12,17H,13-16H2,1-2H3,(H,26,27,28).
What are the key properties of 1-[4-[4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
1-[4-[4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone has a molecular weight of 426.52 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 11510156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).