1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]ethanone

C22H36N6O — CID 66903349

IUPAC1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(N2CCCC(Nc3nccc(N4CCCCCC4)n3)C2)C1
InChIInChI=1S/C22H36N6O/c1-18(29)27-14-7-9-20(17-27)28-15-6-8-19(16-28)24-22-23-11-10-21(25-22)26-12-4-2-3-5-13-26/h10-11,19-20H,2-9,12-17H2,1H3,(H,23,24,25)
InChIKeyNZJVUKVUSBRGBH-UHFFFAOYSA-N
MW400.57 g/mol
LogP2.74
Rot. Bonds4

About 1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]ethanone

1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]ethanone (PubChem CID 66903349) has the molecular formula C22H36N6O and a molecular weight of 400.57 g/mol. Its IUPAC name is 1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]ethanone
PubChem CID66903349
Molecular FormulaC22H36N6O
Molecular Weight400.57 g/mol
Exact Mass400.30
IUPAC Name1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(N2CCCC(Nc3nccc(N4CCCCCC4)n3)C2)C1
InChIInChI=1S/C22H36N6O/c1-18(29)27-14-7-9-20(17-27)28-15-6-8-19(16-28)24-22-23-11-10-21(25-22)26-12-4-2-3-5-13-26/h10-11,19-20H,2-9,12-17H2,1H3,(H,23,24,25)
InChIKeyNZJVUKVUSBRGBH-UHFFFAOYSA-N
XLogP2.74
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-(2-chlorophenyl)methanone
CID 66904286
1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]-2-phenylethanone
CID 66904456
[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-(4-methylphenyl)methanone
CID 66903151
N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-cycloheptylazepan-3-amine
CID 66904387
N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-cyclopentylazepan-3-amine
CID 66903248
1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 66903209
[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-cyclopropylmethanone
CID 66903611
[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-(2,4,6-trimethylphenyl)methanone
CID 66903711
ethyl 5-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]-5-oxopentanoate
CID 66904322
[4-[(3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]cyclohexyl]-cyclohexylmethanone
CID 66904075
[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 66903895
1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 66904735

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]ethanone (CID 66903349) is 1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]ethanone is CC(=O)N1CCCC(N2CCCC(Nc3nccc(N4CCCCCC4)n3)C2)C1.
What is the InChIKey of 1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]ethanone?
The InChIKey is NZJVUKVUSBRGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6O/c1-18(29)27-14-7-9-20(17-27)28-15-6-8-19(16-28)24-22-23-11-10-21(25-22)26-12-4-2-3-5-13-26/h10-11,19-20H,2-9,12-17H2,1H3,(H,23,24,25).
What are the key properties of 1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]ethanone?
1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]ethanone has a molecular weight of 400.57 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 66903349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).