1-[2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-5-yl]-2-(oxan-2-yloxy)ethanone

C27H35N5O3 — CID 58296378

IUPAC1-[2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-5-yl]-2-(oxan-2-yloxy)ethanone
SMILESCn1cc(CNCC2CCN(c3ncc(C(=O)COC4CCCCO4)cn3)CC2)c2ccccc21
InChIInChI=1S/C27H35N5O3/c1-31-18-22(23-6-2-3-7-24(23)31)15-28-14-20-9-11-32(12-10-20)27-29-16-21(17-30-27)25(33)19-35-26-8-4-5-13-34-26/h2-3,6-7,16-18,20,26,28H,4-5,8-15,19H2,1H3
InChIKeyRCHDXDRSLZIOQH-UHFFFAOYSA-N
MW477.61 g/mol
LogP3.70
Rot. Bonds9

About 1-[2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-5-yl]-2-(oxan-2-yloxy)ethanone

1-[2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-5-yl]-2-(oxan-2-yloxy)ethanone (PubChem CID 58296378) has the molecular formula C27H35N5O3 and a molecular weight of 477.61 g/mol. Its IUPAC name is 1-[2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-5-yl]-2-(oxan-2-yloxy)ethanone.

Molecular Properties

Compound Name1-[2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-5-yl]-2-(oxan-2-yloxy)ethanone
PubChem CID58296378
Molecular FormulaC27H35N5O3
Molecular Weight477.61 g/mol
Exact Mass477.27
IUPAC Name1-[2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-5-yl]-2-(oxan-2-yloxy)ethanone
SMILESCn1cc(CNCC2CCN(c3ncc(C(=O)COC4CCCCO4)cn3)CC2)c2ccccc21
InChIInChI=1S/C27H35N5O3/c1-31-18-22(23-6-2-3-7-24(23)31)15-28-14-20-9-11-32(12-10-20)27-29-16-21(17-30-27)25(33)19-35-26-8-4-5-13-34-26/h2-3,6-7,16-18,20,26,28H,4-5,8-15,19H2,1H3
InChIKeyRCHDXDRSLZIOQH-UHFFFAOYSA-N
XLogP3.70
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2-[4-[[(5-methoxy-1H-indol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-5-yl]-2-(oxan-2-yloxy)ethanone
CID 58296441
1-[2-[4-[[(1-cyclopentylindol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-5-yl]-2-hydroxyethanone
CID 58296399
2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]-N-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypyrimidine-5-carboxamide
CID 146294688
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
[(2S,3S,6S)-6-methyl-2-[[2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidine-5-carbonyl]amino]oxyoxan-3-yl] acetate
CID 146297699
2-[4-[[(7-fluoro-1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide
CID 11589660
1-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidin-5-yl]-2-(oxan-2-yloxy)ethanone
CID 158186855
2-[4-[[(1-methylindazol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidine-5-carboxamide
CID 143507194
1-[2-[3-[(dimethylamino)methyl]-4-naphthalen-2-ylsulfonylpiperazin-1-yl]pyrimidin-5-yl]-2-(oxan-2-yloxy)ethanone
CID 153163114
1-[2-[4-[[2-(1,2-dimethylindol-3-yl)ethylamino]methyl]piperidin-1-yl]pyrimidin-5-yl]-2-hydroxyethanone
CID 58296476
1-cyclohex-3-en-1-yl-N-[(1-methylindol-3-yl)methyl]methanamine
CID 107235576
2-cyclohexyl-N-[(1-methylindol-3-yl)methyl]ethanamine
CID 107235324

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-5-yl]-2-(oxan-2-yloxy)ethanone?
The IUPAC name of 1-[2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-5-yl]-2-(oxan-2-yloxy)ethanone (CID 58296378) is 1-[2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-5-yl]-2-(oxan-2-yloxy)ethanone.
What is the SMILES notation for 1-[2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-5-yl]-2-(oxan-2-yloxy)ethanone?
The canonical SMILES for 1-[2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-5-yl]-2-(oxan-2-yloxy)ethanone is Cn1cc(CNCC2CCN(c3ncc(C(=O)COC4CCCCO4)cn3)CC2)c2ccccc21.
What is the InChIKey of 1-[2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-5-yl]-2-(oxan-2-yloxy)ethanone?
The InChIKey is RCHDXDRSLZIOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O3/c1-31-18-22(23-6-2-3-7-24(23)31)15-28-14-20-9-11-32(12-10-20)27-29-16-21(17-30-27)25(33)19-35-26-8-4-5-13-34-26/h2-3,6-7,16-18,20,26,28H,4-5,8-15,19H2,1H3.
What are the key properties of 1-[2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-5-yl]-2-(oxan-2-yloxy)ethanone?
1-[2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-5-yl]-2-(oxan-2-yloxy)ethanone has a molecular weight of 477.61 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]pyrimidin-5-yl]-2-(oxan-2-yloxy)ethanone is sourced from PubChem (CID 58296378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).