[4-(2-methoxyethyl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone

C25H27N7O2 — CID 71233752

IUPAC[4-(2-methoxyethyl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone
SMILESCOCCN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5ccccn5)n4)ccc3[nH]2)CC1
InChIInChI=1S/C25H27N7O2/c1-34-15-14-31-10-12-32(13-11-31)24(33)23-17-18-16-19(5-6-20(18)29-23)28-25-27-9-7-22(30-25)21-4-2-3-8-26-21/h2-9,16-17,29H,10-15H2,1H3,(H,27,28,30)
InChIKeyNUDSNJDAHDDRHF-UHFFFAOYSA-N
MW457.54 g/mol
LogP3.17
Rot. Bonds7

About [4-(2-methoxyethyl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone

[4-(2-methoxyethyl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone (PubChem CID 71233752) has the molecular formula C25H27N7O2 and a molecular weight of 457.54 g/mol. Its IUPAC name is [4-(2-methoxyethyl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone.

Molecular Properties

Compound Name[4-(2-methoxyethyl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone
PubChem CID71233752
Molecular FormulaC25H27N7O2
Molecular Weight457.54 g/mol
Exact Mass457.22
IUPAC Name[4-(2-methoxyethyl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone
SMILESCOCCN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5ccccn5)n4)ccc3[nH]2)CC1
InChIInChI=1S/C25H27N7O2/c1-34-15-14-31-10-12-32(13-11-31)24(33)23-17-18-16-19(5-6-20(18)29-23)28-25-27-9-7-22(30-25)21-4-2-3-8-26-21/h2-9,16-17,29H,10-15H2,1H3,(H,27,28,30)
InChIKeyNUDSNJDAHDDRHF-UHFFFAOYSA-N
XLogP3.17
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone
CID 71233665
[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone
CID 71233669
(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone
CID 78043501
(4-methylpiperazin-1-yl)-[5-[[4-(4-methyl-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indol-2-yl]methanone
CID 71233837
[4-(oxan-4-ylmethyl)piperidin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone
CID 123649106
[5-[[4-[4-(iodomethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 89395487
[5-[[4-[4-[(2R)-3-methoxybutan-2-yl]oxy-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 71235860
[5-[[4-[4-(3-hydroxy-2-methylpropoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 71235779
[5-[[4-(4-butoxy-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-morpholin-4-ylmethanone
CID 71233763
[7-chloro-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 71233748
[5-[[4-[4-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 71233659
oxolane-2-carboxylic acid;oxolan-2-yl-[4-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indole-2-carbonyl]piperazin-1-yl]methanone;piperazin-1-yl-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone
CID 157163993

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxyethyl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone?
The IUPAC name of [4-(2-methoxyethyl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone (CID 71233752) is [4-(2-methoxyethyl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone.
What is the SMILES notation for [4-(2-methoxyethyl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone?
The canonical SMILES for [4-(2-methoxyethyl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone is COCCN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5ccccn5)n4)ccc3[nH]2)CC1.
What is the InChIKey of [4-(2-methoxyethyl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone?
The InChIKey is NUDSNJDAHDDRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O2/c1-34-15-14-31-10-12-32(13-11-31)24(33)23-17-18-16-19(5-6-20(18)29-23)28-25-27-9-7-22(30-25)21-4-2-3-8-26-21/h2-9,16-17,29H,10-15H2,1H3,(H,27,28,30).
What are the key properties of [4-(2-methoxyethyl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone?
[4-(2-methoxyethyl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone has a molecular weight of 457.54 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxyethyl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone is sourced from PubChem (CID 71233752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).