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

C24H24N6O — CID 11625762

IUPAC1-[4-[4-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Nc3nccc(-c4c[nH]c5ccccc45)n3)cc2)CC1
InChIInChI=1S/C24H24N6O/c1-17(31)29-12-14-30(15-13-29)19-8-6-18(7-9-19)27-24-25-11-10-23(28-24)21-16-26-22-5-3-2-4-20(21)22/h2-11,16,26H,12-15H2,1H3,(H,25,27,28)
InChIKeyOLXWBUJYFIIWAY-UHFFFAOYSA-N
MW412.50 g/mol
LogP4.04
Rot. Bonds4

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

1-[4-[4-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (PubChem CID 11625762) has the molecular formula C24H24N6O and a molecular weight of 412.50 g/mol. Its IUPAC name is 1-[4-[4-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
PubChem CID11625762
Molecular FormulaC24H24N6O
Molecular Weight412.50 g/mol
Exact Mass412.20
IUPAC Name1-[4-[4-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Nc3nccc(-c4c[nH]c5ccccc45)n3)cc2)CC1
InChIInChI=1S/C24H24N6O/c1-17(31)29-12-14-30(15-13-29)19-8-6-18(7-9-19)27-24-25-11-10-23(28-24)21-16-26-22-5-3-2-4-20(21)22/h2-11,16,26H,12-15H2,1H3,(H,25,27,28)
InChIKeyOLXWBUJYFIIWAY-UHFFFAOYSA-N
XLogP4.04
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (CID 11625762) is 1-[4-[4-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(Nc3nccc(-c4c[nH]c5ccccc45)n3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The InChIKey is OLXWBUJYFIIWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O/c1-17(31)29-12-14-30(15-13-29)19-8-6-18(7-9-19)27-24-25-11-10-23(28-24)21-16-26-22-5-3-2-4-20(21)22/h2-11,16,26H,12-15H2,1H3,(H,25,27,28).
What are the key properties of 1-[4-[4-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
1-[4-[4-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone has a molecular weight of 412.50 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 11625762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).