1-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-(3-hydroxynaphthalen-2-yl)ethanone

C28H34N6O2 — CID 67724410

IUPAC1-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-(3-hydroxynaphthalen-2-yl)ethanone
SMILESO=C(Cc1cc2ccccc2cc1O)N1CCN(c2cc(N3CCCC3)nc(N3CCCC3)n2)CC1
InChIInChI=1S/C28H34N6O2/c35-24-18-22-8-2-1-7-21(22)17-23(24)19-27(36)33-15-13-32(14-16-33)26-20-25(31-9-3-4-10-31)29-28(30-26)34-11-5-6-12-34/h1-2,7-8,17-18,20,35H,3-6,9-16,19H2
InChIKeyBGGHCJIABNZMFO-UHFFFAOYSA-N
MW486.62 g/mol
LogP3.43
Rot. Bonds5

About 1-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-(3-hydroxynaphthalen-2-yl)ethanone

1-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-(3-hydroxynaphthalen-2-yl)ethanone (PubChem CID 67724410) has the molecular formula C28H34N6O2 and a molecular weight of 486.62 g/mol. Its IUPAC name is 1-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-(3-hydroxynaphthalen-2-yl)ethanone.

Molecular Properties

Compound Name1-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-(3-hydroxynaphthalen-2-yl)ethanone
PubChem CID67724410
Molecular FormulaC28H34N6O2
Molecular Weight486.62 g/mol
Exact Mass486.27
IUPAC Name1-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-(3-hydroxynaphthalen-2-yl)ethanone
SMILESO=C(Cc1cc2ccccc2cc1O)N1CCN(c2cc(N3CCCC3)nc(N3CCCC3)n2)CC1
InChIInChI=1S/C28H34N6O2/c35-24-18-22-8-2-1-7-21(22)17-23(24)19-27(36)33-15-13-32(14-16-33)26-20-25(31-9-3-4-10-31)29-28(30-26)34-11-5-6-12-34/h1-2,7-8,17-18,20,35H,3-6,9-16,19H2
InChIKeyBGGHCJIABNZMFO-UHFFFAOYSA-N
XLogP3.43
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-naphthalen-1-yl-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122343780
2-(2-fluorophenyl)-1-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 122333558
2-(4-fluorophenyl)-1-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 50944561
2-(2-fluorophenoxy)-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122339473
1-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 56820365
1-[4-(4-phenyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 112934085
4-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-2,6-dipyrrolidin-1-ylpyrimidine
CID 57355688
2-(4-fluorophenyl)-1-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 50945375
2-(2-methylphenoxy)-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122339470
2-(3-methylphenoxy)-1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 122333018
2-(2-chlorophenyl)-1-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122341006
2-(1H-indol-3-yl)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122344019

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-(3-hydroxynaphthalen-2-yl)ethanone?
The IUPAC name of 1-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-(3-hydroxynaphthalen-2-yl)ethanone (CID 67724410) is 1-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-(3-hydroxynaphthalen-2-yl)ethanone.
What is the SMILES notation for 1-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-(3-hydroxynaphthalen-2-yl)ethanone?
The canonical SMILES for 1-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-(3-hydroxynaphthalen-2-yl)ethanone is O=C(Cc1cc2ccccc2cc1O)N1CCN(c2cc(N3CCCC3)nc(N3CCCC3)n2)CC1.
What is the InChIKey of 1-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-(3-hydroxynaphthalen-2-yl)ethanone?
The InChIKey is BGGHCJIABNZMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O2/c35-24-18-22-8-2-1-7-21(22)17-23(24)19-27(36)33-15-13-32(14-16-33)26-20-25(31-9-3-4-10-31)29-28(30-26)34-11-5-6-12-34/h1-2,7-8,17-18,20,35H,3-6,9-16,19H2.
What are the key properties of 1-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-(3-hydroxynaphthalen-2-yl)ethanone?
1-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-(3-hydroxynaphthalen-2-yl)ethanone has a molecular weight of 486.62 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-(3-hydroxynaphthalen-2-yl)ethanone is sourced from PubChem (CID 67724410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).