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

C24H24N6O — CID 69074430

IUPAC1-[1-[4-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]ethanone
SMILESCC(=O)C1CNCCN1c1ccc(Nc2nccc(-c3c[nH]c4ccccc34)n2)cc1
InChIInChI=1S/C24H24N6O/c1-16(31)23-15-25-12-13-30(23)18-8-6-17(7-9-18)28-24-26-11-10-22(29-24)20-14-27-21-5-3-2-4-19(20)21/h2-11,14,23,25,27H,12-13,15H2,1H3,(H,26,28,29)
InChIKeyTWXIBXKCRPQGER-UHFFFAOYSA-N
MW412.50 g/mol
LogP3.74
Rot. Bonds5

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

1-[1-[4-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]ethanone (PubChem CID 69074430) has the molecular formula C24H24N6O and a molecular weight of 412.50 g/mol. Its IUPAC name is 1-[1-[4-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-[4-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]ethanone
PubChem CID69074430
Molecular FormulaC24H24N6O
Molecular Weight412.50 g/mol
Exact Mass412.20
IUPAC Name1-[1-[4-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]ethanone
SMILESCC(=O)C1CNCCN1c1ccc(Nc2nccc(-c3c[nH]c4ccccc34)n2)cc1
InChIInChI=1S/C24H24N6O/c1-16(31)23-15-25-12-13-30(23)18-8-6-17(7-9-18)28-24-26-11-10-22(29-24)20-14-27-21-5-3-2-4-19(20)21/h2-11,14,23,25,27H,12-13,15H2,1H3,(H,26,28,29)
InChIKeyTWXIBXKCRPQGER-UHFFFAOYSA-N
XLogP3.74
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]ethanone?
The IUPAC name of 1-[1-[4-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]ethanone (CID 69074430) is 1-[1-[4-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]ethanone.
What is the SMILES notation for 1-[1-[4-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]ethanone?
The canonical SMILES for 1-[1-[4-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]ethanone is CC(=O)C1CNCCN1c1ccc(Nc2nccc(-c3c[nH]c4ccccc34)n2)cc1.
What is the InChIKey of 1-[1-[4-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]ethanone?
The InChIKey is TWXIBXKCRPQGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O/c1-16(31)23-15-25-12-13-30(23)18-8-6-17(7-9-18)28-24-26-11-10-22(29-24)20-14-27-21-5-3-2-4-19(20)21/h2-11,14,23,25,27H,12-13,15H2,1H3,(H,26,28,29).
What are the key properties of 1-[1-[4-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]ethanone?
1-[1-[4-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]ethanone has a molecular weight of 412.50 g/mol, XLogP of 3.74, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]ethanone is sourced from PubChem (CID 69074430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).