2-(1H-indol-3-yl)-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone

C26H28N6O — CID 122348592

IUPAC2-(1H-indol-3-yl)-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCc1ccc(Nc2cc(N3CCN(C(=O)Cc4c[nH]c5ccccc45)CC3)nc(C)n2)cc1
InChIInChI=1S/C26H28N6O/c1-18-7-9-21(10-8-18)30-24-16-25(29-19(2)28-24)31-11-13-32(14-12-31)26(33)15-20-17-27-23-6-4-3-5-22(20)23/h3-10,16-17,27H,11-15H2,1-2H3,(H,28,29,30)
InChIKeyTUGHIIDCOQEYBN-UHFFFAOYSA-N
MW440.55 g/mol
LogP4.21
Rot. Bonds5

About 2-(1H-indol-3-yl)-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone

2-(1H-indol-3-yl)-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 122348592) has the molecular formula C26H28N6O and a molecular weight of 440.55 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID122348592
Molecular FormulaC26H28N6O
Molecular Weight440.55 g/mol
Exact Mass440.23
IUPAC Name2-(1H-indol-3-yl)-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCc1ccc(Nc2cc(N3CCN(C(=O)Cc4c[nH]c5ccccc45)CC3)nc(C)n2)cc1
InChIInChI=1S/C26H28N6O/c1-18-7-9-21(10-8-18)30-24-16-25(29-19(2)28-24)31-11-13-32(14-12-31)26(33)15-20-17-27-23-6-4-3-5-22(20)23/h3-10,16-17,27H,11-15H2,1-2H3,(H,28,29,30)
InChIKeyTUGHIIDCOQEYBN-UHFFFAOYSA-N
XLogP4.21
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]butan-1-one
CID 50748323
2-(1H-indol-3-yl)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122349364
3-methyl-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]butan-1-one
CID 50748360
2-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 38094187
2-indol-1-yl-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122348765
2-(4-methoxyphenoxy)-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122348677
(2-chlorophenyl)-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 50748493
2-(1H-indol-3-yl)-1-[4-(6-piperidin-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 121053812
3-(3-chlorophenyl)-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 122348742
[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 122348603
3-[2-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-1,3-oxazolidin-2-one
CID 122348763
2-(1H-indol-3-yl)-1-[4-[4-[(1-propan-2-ylpyrazolo[4,3-c]pyridin-6-yl)amino]-6-pyrrolidin-1-ylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 166460211

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(1H-indol-3-yl)-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 122348592) is 2-(1H-indol-3-yl)-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1H-indol-3-yl)-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1H-indol-3-yl)-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone is Cc1ccc(Nc2cc(N3CCN(C(=O)Cc4c[nH]c5ccccc45)CC3)nc(C)n2)cc1.
What is the InChIKey of 2-(1H-indol-3-yl)-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is TUGHIIDCOQEYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O/c1-18-7-9-21(10-8-18)30-24-16-25(29-19(2)28-24)31-11-13-32(14-12-31)26(33)15-20-17-27-23-6-4-3-5-22(20)23/h3-10,16-17,27H,11-15H2,1-2H3,(H,28,29,30).
What are the key properties of 2-(1H-indol-3-yl)-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
2-(1H-indol-3-yl)-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 440.55 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 122348592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).