6-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propylamino]-1-benzofuran-3-one

C22H28N4O2 — CID 62706849

IUPAC6-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propylamino]-1-benzofuran-3-one
SMILESCCc1cnc(N2CCC(CCCNc3ccc4c(c3)OCC4=O)CC2)nc1
InChIInChI=1S/C22H28N4O2/c1-2-16-13-24-22(25-14-16)26-10-7-17(8-11-26)4-3-9-23-18-5-6-19-20(27)15-28-21(19)12-18/h5-6,12-14,17,23H,2-4,7-11,15H2,1H3
InChIKeyPUICBGQQISDALE-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.72
Rot. Bonds7

About 6-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propylamino]-1-benzofuran-3-one

6-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propylamino]-1-benzofuran-3-one (PubChem CID 62706849) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 6-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propylamino]-1-benzofuran-3-one.

Molecular Properties

Compound Name6-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propylamino]-1-benzofuran-3-one
PubChem CID62706849
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name6-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propylamino]-1-benzofuran-3-one
SMILESCCc1cnc(N2CCC(CCCNc3ccc4c(c3)OCC4=O)CC2)nc1
InChIInChI=1S/C22H28N4O2/c1-2-16-13-24-22(25-14-16)26-10-7-17(8-11-26)4-3-9-23-18-5-6-19-20(27)15-28-21(19)12-18/h5-6,12-14,17,23H,2-4,7-11,15H2,1H3
InChIKeyPUICBGQQISDALE-UHFFFAOYSA-N
XLogP3.72
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-2-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 122187523
3-isopropyl-N-(4-methyl-3-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)phenyl)benzamide
CID 44440294
[5-Fluoro-2-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 54755067
4-(9-Cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-2-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 57955660
4-[[4-[(4-Aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methoxybenzamide
CID 166629564
5-(furan-2-yl)-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrimidin-2-amine
CID 68325755
(10Z)-N-[4-[2-(diethylamino)ethylcarbamoyl]cyclohexyl]-15-methyl-13-oxa-2,6,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3(19),4,6,10,14,16-heptaene-4-carboxamide
CID 171391782
3-(3-Imidazol-1-ylpropylamino)xanthen-9-one
CID 24794286
N-[4-(2-furyl)phenyl]-1-[(2-methyl-5-pyrimidinyl)methyl]-3-piperidinecarboxamide
CID 24817424
4-[[4-amino-5-(2-ethoxybenzoyl)pyrimidin-2-yl]amino]-N-phenylpiperidine-1-carboxamide
CID 56662970
4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]-N-(3-methoxyphenyl)piperidine-1-carboxamide
CID 56669862
4-[[5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]-N-phenylpiperidine-1-carboxamide
CID 56676685

Frequently Asked Questions

What is the IUPAC name of 6-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propylamino]-1-benzofuran-3-one?
The IUPAC name of 6-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propylamino]-1-benzofuran-3-one (CID 62706849) is 6-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propylamino]-1-benzofuran-3-one.
What is the SMILES notation for 6-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propylamino]-1-benzofuran-3-one?
The canonical SMILES for 6-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propylamino]-1-benzofuran-3-one is CCc1cnc(N2CCC(CCCNc3ccc4c(c3)OCC4=O)CC2)nc1.
What is the InChIKey of 6-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propylamino]-1-benzofuran-3-one?
The InChIKey is PUICBGQQISDALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-2-16-13-24-22(25-14-16)26-10-7-17(8-11-26)4-3-9-23-18-5-6-19-20(27)15-28-21(19)12-18/h5-6,12-14,17,23H,2-4,7-11,15H2,1H3.
What are the key properties of 6-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propylamino]-1-benzofuran-3-one?
6-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propylamino]-1-benzofuran-3-one has a molecular weight of 380.49 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propylamino]-1-benzofuran-3-one is sourced from PubChem (CID 62706849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).