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

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

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Related Compounds

1-[4-[4-[[4-(7-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 11597077
4-(1H-indol-3-yl)-N-(3-methylphenyl)pyrimidin-2-amine
CID 15653057
(E)-4-(dimethylamino)-N-[5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2,4-dimethoxyphenyl]but-2-enamide
CID 171103705
4-(5-methoxy-1H-indol-3-yl)-N-phenylpyrimidin-2-amine
CID 70148912
N-pyridin-2-yl-4-(1H-pyrrolo[3,2-c]pyridin-3-yl)pyrimidin-2-amine
CID 24992716
4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]benzaldehyde
CID 89220744
2-(4-piperazin-1-ylanilino)pyrimidine-4-carboxamide
CID 69247814
(Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-3-sulfanylprop-2-enamide
CID 156595827
2-N-[3-(1H-indol-3-yl)phenyl]-4-N-(3-piperazin-1-ylpropyl)pyrimidine-2,4-diamine
CID 24798522
2-[4-(1H-indol-3-yl)pyrimidin-2-yl]acetic acid
CID 82481705
methyl 2-[1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperazin-2-yl]acetate
CID 166035589
5-fluoro-N-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]-4-(1H-indol-3-yl)pyrimidin-2-amine
CID 156576295

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).