[4-(1-benzofuran-6-ylmethyl)azepan-1-yl]-[2-(1,4-dimethylpiperidin-4-yl)-6-methylpyrimidin-4-yl]methanone

C28H36N4O2 — CID 110149829

IUPAC[4-(1-benzofuran-6-ylmethyl)azepan-1-yl]-[2-(1,4-dimethylpiperidin-4-yl)-6-methylpyrimidin-4-yl]methanone
SMILESCc1cc(C(=O)N2CCCC(Cc3ccc4ccoc4c3)CC2)nc(C2(C)CCN(C)CC2)n1
InChIInChI=1S/C28H36N4O2/c1-20-17-24(30-27(29-20)28(2)10-14-31(3)15-11-28)26(33)32-12-4-5-21(8-13-32)18-22-6-7-23-9-16-34-25(23)19-22/h6-7,9,16-17,19,21H,4-5,8,10-15,18H2,1-3H3
InChIKeyPXASYZONTYOHMI-UHFFFAOYSA-N
MW460.62 g/mol
LogP5.00
Rot. Bonds4

About [4-(1-benzofuran-6-ylmethyl)azepan-1-yl]-[2-(1,4-dimethylpiperidin-4-yl)-6-methylpyrimidin-4-yl]methanone

[4-(1-benzofuran-6-ylmethyl)azepan-1-yl]-[2-(1,4-dimethylpiperidin-4-yl)-6-methylpyrimidin-4-yl]methanone (PubChem CID 110149829) has the molecular formula C28H36N4O2 and a molecular weight of 460.62 g/mol. Its IUPAC name is [4-(1-benzofuran-6-ylmethyl)azepan-1-yl]-[2-(1,4-dimethylpiperidin-4-yl)-6-methylpyrimidin-4-yl]methanone.

Molecular Properties

Compound Name[4-(1-benzofuran-6-ylmethyl)azepan-1-yl]-[2-(1,4-dimethylpiperidin-4-yl)-6-methylpyrimidin-4-yl]methanone
PubChem CID110149829
Molecular FormulaC28H36N4O2
Molecular Weight460.62 g/mol
Exact Mass460.28
IUPAC Name[4-(1-benzofuran-6-ylmethyl)azepan-1-yl]-[2-(1,4-dimethylpiperidin-4-yl)-6-methylpyrimidin-4-yl]methanone
SMILESCc1cc(C(=O)N2CCCC(Cc3ccc4ccoc4c3)CC2)nc(C2(C)CCN(C)CC2)n1
InChIInChI=1S/C28H36N4O2/c1-20-17-24(30-27(29-20)28(2)10-14-31(3)15-11-28)26(33)32-12-4-5-21(8-13-32)18-22-6-7-23-9-16-34-25(23)19-22/h6-7,9,16-17,19,21H,4-5,8,10-15,18H2,1-3H3
InChIKeyPXASYZONTYOHMI-UHFFFAOYSA-N
XLogP5.00
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-(1-benzofuran-6-ylmethyl)azepan-1-yl]-[2-(1,4-dimethylpiperidin-4-yl)-6-methylpyrimidin-4-yl]methanone with MolForge

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Related Compounds

1-[4-methyl-4-[4-methyl-6-(morpholine-4-carbonyl)pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 95846906
[(4S)-4-(isoquinolin-6-ylmethyl)azepan-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 124988569
[(4R)-4-(1H-indazol-5-ylmethyl)azepan-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 125003659
[2-(1,4-dimethylpiperidin-4-yl)-6-methylpyrimidin-4-yl]-[(6R)-6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124952224
[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-(6-methyl-2-pyridinyl)methanone
CID 110131994
[(6R)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-(1-methylimidazol-4-yl)methanone
CID 125016667
[(6S)-6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-[(2-fluorophenyl)methyl]-1-methylpiperidin-4-yl]methanone
CID 129457470
(2,6-dimethylpyrimidin-4-yl)-(3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl)methanone
CID 56740288
[4-(isoquinolin-6-ylmethyl)azepan-1-yl]-(2-methylpyrimidin-5-yl)methanone
CID 110098883
(4-methyl-1,3-oxazol-5-yl)-[4-(quinolin-6-ylmethyl)azepan-1-yl]methanone
CID 110098792
(4-methyl-1,3-oxazol-5-yl)-[(4R)-4-(quinolin-6-ylmethyl)azepan-1-yl]methanone
CID 124963940
[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone
CID 110150956

Frequently Asked Questions

What is the IUPAC name of [4-(1-benzofuran-6-ylmethyl)azepan-1-yl]-[2-(1,4-dimethylpiperidin-4-yl)-6-methylpyrimidin-4-yl]methanone?
The IUPAC name of [4-(1-benzofuran-6-ylmethyl)azepan-1-yl]-[2-(1,4-dimethylpiperidin-4-yl)-6-methylpyrimidin-4-yl]methanone (CID 110149829) is [4-(1-benzofuran-6-ylmethyl)azepan-1-yl]-[2-(1,4-dimethylpiperidin-4-yl)-6-methylpyrimidin-4-yl]methanone.
What is the SMILES notation for [4-(1-benzofuran-6-ylmethyl)azepan-1-yl]-[2-(1,4-dimethylpiperidin-4-yl)-6-methylpyrimidin-4-yl]methanone?
The canonical SMILES for [4-(1-benzofuran-6-ylmethyl)azepan-1-yl]-[2-(1,4-dimethylpiperidin-4-yl)-6-methylpyrimidin-4-yl]methanone is Cc1cc(C(=O)N2CCCC(Cc3ccc4ccoc4c3)CC2)nc(C2(C)CCN(C)CC2)n1.
What is the InChIKey of [4-(1-benzofuran-6-ylmethyl)azepan-1-yl]-[2-(1,4-dimethylpiperidin-4-yl)-6-methylpyrimidin-4-yl]methanone?
The InChIKey is PXASYZONTYOHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O2/c1-20-17-24(30-27(29-20)28(2)10-14-31(3)15-11-28)26(33)32-12-4-5-21(8-13-32)18-22-6-7-23-9-16-34-25(23)19-22/h6-7,9,16-17,19,21H,4-5,8,10-15,18H2,1-3H3.
What are the key properties of [4-(1-benzofuran-6-ylmethyl)azepan-1-yl]-[2-(1,4-dimethylpiperidin-4-yl)-6-methylpyrimidin-4-yl]methanone?
[4-(1-benzofuran-6-ylmethyl)azepan-1-yl]-[2-(1,4-dimethylpiperidin-4-yl)-6-methylpyrimidin-4-yl]methanone has a molecular weight of 460.62 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-benzofuran-6-ylmethyl)azepan-1-yl]-[2-(1,4-dimethylpiperidin-4-yl)-6-methylpyrimidin-4-yl]methanone is sourced from PubChem (CID 110149829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).