1-[4-[4-[[4-(7-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone

C25H26N6O — CID 11597077

IUPAC1-[4-[4-[[4-(7-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Nc3nccc(-c4c[nH]c5c(C)cccc45)n3)cc2)CC1
InChIInChI=1S/C25H26N6O/c1-17-4-3-5-21-22(16-27-24(17)21)23-10-11-26-25(29-23)28-19-6-8-20(9-7-19)31-14-12-30(13-15-31)18(2)32/h3-11,16,27H,12-15H2,1-2H3,(H,26,28,29)
InChIKeyHGYPIJJRRKBPHU-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.35
Rot. Bonds4

About 1-[4-[4-[[4-(7-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone

1-[4-[4-[[4-(7-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (PubChem CID 11597077) has the molecular formula C25H26N6O and a molecular weight of 426.52 g/mol. Its IUPAC name is 1-[4-[4-[[4-(7-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[4-(7-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
PubChem CID11597077
Molecular FormulaC25H26N6O
Molecular Weight426.52 g/mol
Exact Mass426.22
IUPAC Name1-[4-[4-[[4-(7-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Nc3nccc(-c4c[nH]c5c(C)cccc45)n3)cc2)CC1
InChIInChI=1S/C25H26N6O/c1-17-4-3-5-21-22(16-27-24(17)21)23-10-11-26-25(29-23)28-19-6-8-20(9-7-19)31-14-12-30(13-15-31)18(2)32/h3-11,16,27H,12-15H2,1-2H3,(H,26,28,29)
InChIKeyHGYPIJJRRKBPHU-UHFFFAOYSA-N
XLogP4.35
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.35
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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Related Compounds

1-[4-[4-[[4-(2,4-dimethyl-1H-pyrrol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 24762610
1-[4-[4-[[4-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 68937841
1-[4-[4-[(4-amino-5-methylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
CID 141476497
1-[4-[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]piperazin-1-yl]ethanone
CID 152574958
1-[1-[4-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]ethanone
CID 69074430
[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 58599465
5-(4-acetylpiperazin-1-yl)-N-(2,6-dimethylphenyl)pyridine-2-carboxamide
CID 109187407
1-[4-[2-(4-phenoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112888936
1-[4-[2-(2-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112888867
1-[4-[4-[[4-(cyclobutylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 70657888
1-[4-[4-[(5-amino-1-isoquinolin-1-yl-1,2,4-triazol-3-yl)amino]phenyl]piperazin-1-yl]ethanone
CID 24987674
1-[4-[4-[(6-piperidin-1-yl-7H-purin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
CID 174686616

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-(7-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[4-(7-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (CID 11597077) is 1-[4-[4-[[4-(7-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[4-(7-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[4-(7-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(Nc3nccc(-c4c[nH]c5c(C)cccc45)n3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[[4-(7-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The InChIKey is HGYPIJJRRKBPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O/c1-17-4-3-5-21-22(16-27-24(17)21)23-10-11-26-25(29-23)28-19-6-8-20(9-7-19)31-14-12-30(13-15-31)18(2)32/h3-11,16,27H,12-15H2,1-2H3,(H,26,28,29).
What are the key properties of 1-[4-[4-[[4-(7-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
1-[4-[4-[[4-(7-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone has a molecular weight of 426.52 g/mol, XLogP of 4.35, 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-(7-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 11597077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).