1-[2-[4-[[2-(1,2-dimethylindol-3-yl)ethylamino]methyl]piperidin-1-yl]pyrimidin-5-yl]-2-hydroxyethanone

C24H31N5O2 — CID 58296476

IUPAC1-[2-[4-[[2-(1,2-dimethylindol-3-yl)ethylamino]methyl]piperidin-1-yl]pyrimidin-5-yl]-2-hydroxyethanone
SMILESCc1c(CCNCC2CCN(c3ncc(C(=O)CO)cn3)CC2)c2ccccc2n1C
InChIInChI=1S/C24H31N5O2/c1-17-20(21-5-3-4-6-22(21)28(17)2)7-10-25-13-18-8-11-29(12-9-18)24-26-14-19(15-27-24)23(31)16-30/h3-6,14-15,18,25,30H,7-13,16H2,1-2H3
InChIKeyXYUWXEVUJGPUDK-UHFFFAOYSA-N
MW421.55 g/mol
LogP2.50
Rot. Bonds8

About 1-[2-[4-[[2-(1,2-dimethylindol-3-yl)ethylamino]methyl]piperidin-1-yl]pyrimidin-5-yl]-2-hydroxyethanone

1-[2-[4-[[2-(1,2-dimethylindol-3-yl)ethylamino]methyl]piperidin-1-yl]pyrimidin-5-yl]-2-hydroxyethanone (PubChem CID 58296476) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 1-[2-[4-[[2-(1,2-dimethylindol-3-yl)ethylamino]methyl]piperidin-1-yl]pyrimidin-5-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[2-[4-[[2-(1,2-dimethylindol-3-yl)ethylamino]methyl]piperidin-1-yl]pyrimidin-5-yl]-2-hydroxyethanone
PubChem CID58296476
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC Name1-[2-[4-[[2-(1,2-dimethylindol-3-yl)ethylamino]methyl]piperidin-1-yl]pyrimidin-5-yl]-2-hydroxyethanone
SMILESCc1c(CCNCC2CCN(c3ncc(C(=O)CO)cn3)CC2)c2ccccc2n1C
InChIInChI=1S/C24H31N5O2/c1-17-20(21-5-3-4-6-22(21)28(17)2)7-10-25-13-18-8-11-29(12-9-18)24-26-14-19(15-27-24)23(31)16-30/h3-6,14-15,18,25,30H,7-13,16H2,1-2H3
InChIKeyXYUWXEVUJGPUDK-UHFFFAOYSA-N
XLogP2.50
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-[4-[[(1-cyclopentylindol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-5-yl]-2-hydroxyethanone
CID 58296399
2-[4-[[(1-methylindazol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxamide
CID 143507194
1-acetyl-N-[2-(1,2-dimethylindol-3-yl)ethyl]piperidine-4-carboxamide
CID 110795645
1-[2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-5-yl]-2-(oxan-2-yloxy)ethanone
CID 58296378
N-[[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]methyl]ethanamine
CID 63206358
N-hydroxy-2-[4-[[2-(3H-inden-1-yl)ethylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxamide
CID 147230311
ethyl 2-[4-[[3-(1-methylindol-3-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxylate
CID 59556295
N-[2-(1,2-dimethylindol-3-yl)ethyl]-2-fluorobenzamide
CID 113085569
2-[4-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-1-yl]pyrimidine-5-carboxylic acid
CID 58296397
N-[(1-quinazolin-2-ylpiperidin-4-yl)methyl]ethanamine
CID 114789523
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(1,2-dimethylindol-3-yl)ethanone
CID 110800544
N-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxamide
CID 146297708

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[2-(1,2-dimethylindol-3-yl)ethylamino]methyl]piperidin-1-yl]pyrimidin-5-yl]-2-hydroxyethanone?
The IUPAC name of 1-[2-[4-[[2-(1,2-dimethylindol-3-yl)ethylamino]methyl]piperidin-1-yl]pyrimidin-5-yl]-2-hydroxyethanone (CID 58296476) is 1-[2-[4-[[2-(1,2-dimethylindol-3-yl)ethylamino]methyl]piperidin-1-yl]pyrimidin-5-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[2-[4-[[2-(1,2-dimethylindol-3-yl)ethylamino]methyl]piperidin-1-yl]pyrimidin-5-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[2-[4-[[2-(1,2-dimethylindol-3-yl)ethylamino]methyl]piperidin-1-yl]pyrimidin-5-yl]-2-hydroxyethanone is Cc1c(CCNCC2CCN(c3ncc(C(=O)CO)cn3)CC2)c2ccccc2n1C.
What is the InChIKey of 1-[2-[4-[[2-(1,2-dimethylindol-3-yl)ethylamino]methyl]piperidin-1-yl]pyrimidin-5-yl]-2-hydroxyethanone?
The InChIKey is XYUWXEVUJGPUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2/c1-17-20(21-5-3-4-6-22(21)28(17)2)7-10-25-13-18-8-11-29(12-9-18)24-26-14-19(15-27-24)23(31)16-30/h3-6,14-15,18,25,30H,7-13,16H2,1-2H3.
What are the key properties of 1-[2-[4-[[2-(1,2-dimethylindol-3-yl)ethylamino]methyl]piperidin-1-yl]pyrimidin-5-yl]-2-hydroxyethanone?
1-[2-[4-[[2-(1,2-dimethylindol-3-yl)ethylamino]methyl]piperidin-1-yl]pyrimidin-5-yl]-2-hydroxyethanone has a molecular weight of 421.55 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[[2-(1,2-dimethylindol-3-yl)ethylamino]methyl]piperidin-1-yl]pyrimidin-5-yl]-2-hydroxyethanone is sourced from PubChem (CID 58296476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).