3-(azocan-1-yl)-1-[4-(pyrimidin-2-ylamino)piperidin-1-yl]propan-1-one

C19H31N5O — CID 46998378

IUPAC3-(azocan-1-yl)-1-[4-(pyrimidin-2-ylamino)piperidin-1-yl]propan-1-one
SMILESO=C(CCN1CCCCCCC1)N1CCC(Nc2ncccn2)CC1
InChIInChI=1S/C19H31N5O/c25-18(9-14-23-12-4-2-1-3-5-13-23)24-15-7-17(8-16-24)22-19-20-10-6-11-21-19/h6,10-11,17H,1-5,7-9,12-16H2,(H,20,21,22)
InChIKeyHPWKCUIJHPAQCA-UHFFFAOYSA-N
MW345.49 g/mol
LogP2.54
Rot. Bonds5

About 3-(azocan-1-yl)-1-[4-(pyrimidin-2-ylamino)piperidin-1-yl]propan-1-one

3-(azocan-1-yl)-1-[4-(pyrimidin-2-ylamino)piperidin-1-yl]propan-1-one (PubChem CID 46998378) has the molecular formula C19H31N5O and a molecular weight of 345.49 g/mol. Its IUPAC name is 3-(azocan-1-yl)-1-[4-(pyrimidin-2-ylamino)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(azocan-1-yl)-1-[4-(pyrimidin-2-ylamino)piperidin-1-yl]propan-1-one
PubChem CID46998378
Molecular FormulaC19H31N5O
Molecular Weight345.49 g/mol
Exact Mass345.25
IUPAC Name3-(azocan-1-yl)-1-[4-(pyrimidin-2-ylamino)piperidin-1-yl]propan-1-one
SMILESO=C(CCN1CCCCCCC1)N1CCC(Nc2ncccn2)CC1
InChIInChI=1S/C19H31N5O/c25-18(9-14-23-12-4-2-1-3-5-13-23)24-15-7-17(8-16-24)22-19-20-10-6-11-21-19/h6,10-11,17H,1-5,7-9,12-16H2,(H,20,21,22)
InChIKeyHPWKCUIJHPAQCA-UHFFFAOYSA-N
XLogP2.54
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(pyrimidin-2-ylamino)piperidin-1-yl]propan-1-one
CID 176934296
1,3-bis(azepan-1-yl)propan-1-one
CID 109033498
N-[1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]piperidin-4-yl]cyclopropanecarboxamide
CID 37476198
1-(4-aminopiperidin-1-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 39311838
3-piperidin-1-yl-1-[4-(2-piperidin-1-ylacetyl)piperazin-1-yl]propan-1-one
CID 3021273
[1-(3-oxo-3-piperidin-1-ylpropyl)piperidin-4-yl]urea
CID 71861034
tert-butyl 4-(pyrimidin-2-ylamino)piperidine-1-carboxylate
CID 2763949
N-(1-ethylpiperidin-4-yl)pyrimidin-2-amine
CID 60667166
N-cyclobutylpyrimidin-2-amine
CID 45080152
3-[4-(pyridin-2-ylamino)piperidin-1-yl]propanoic acid
CID 134069519
3-(4-methylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 110854951
3-[4-(cyclobutanecarbonyl)piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 110665012

Frequently Asked Questions

What is the IUPAC name of 3-(azocan-1-yl)-1-[4-(pyrimidin-2-ylamino)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(azocan-1-yl)-1-[4-(pyrimidin-2-ylamino)piperidin-1-yl]propan-1-one (CID 46998378) is 3-(azocan-1-yl)-1-[4-(pyrimidin-2-ylamino)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(azocan-1-yl)-1-[4-(pyrimidin-2-ylamino)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(azocan-1-yl)-1-[4-(pyrimidin-2-ylamino)piperidin-1-yl]propan-1-one is O=C(CCN1CCCCCCC1)N1CCC(Nc2ncccn2)CC1.
What is the InChIKey of 3-(azocan-1-yl)-1-[4-(pyrimidin-2-ylamino)piperidin-1-yl]propan-1-one?
The InChIKey is HPWKCUIJHPAQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O/c25-18(9-14-23-12-4-2-1-3-5-13-23)24-15-7-17(8-16-24)22-19-20-10-6-11-21-19/h6,10-11,17H,1-5,7-9,12-16H2,(H,20,21,22).
What are the key properties of 3-(azocan-1-yl)-1-[4-(pyrimidin-2-ylamino)piperidin-1-yl]propan-1-one?
3-(azocan-1-yl)-1-[4-(pyrimidin-2-ylamino)piperidin-1-yl]propan-1-one has a molecular weight of 345.49 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azocan-1-yl)-1-[4-(pyrimidin-2-ylamino)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 46998378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).