3-[5-(methoxymethyl)-2-oxo-3-[(1-pyrimidin-4-ylsulfonylpiperidin-4-yl)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide

C23H31N7O4S — CID 118542854

IUPAC3-[5-(methoxymethyl)-2-oxo-3-[(1-pyrimidin-4-ylsulfonylpiperidin-4-yl)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(N2CC(COC)CN(CC3CCN(S(=O)(=O)c4ccncn4)CC3)C2=O)c1
InChIInChI=1S/C23H31N7O4S/c1-34-15-18-13-28(23(31)30(14-18)20-4-2-3-19(11-20)22(24)25)12-17-6-9-29(10-7-17)35(32,33)21-5-8-26-16-27-21/h2-5,8,11,16-18H,6-7,9-10,12-15H2,1H3,(H3,24,25)
InChIKeyXNENKGSJJPJPMJ-UHFFFAOYSA-N
MW501.61 g/mol
LogP1.37
Rot. Bonds8

About 3-[5-(methoxymethyl)-2-oxo-3-[(1-pyrimidin-4-ylsulfonylpiperidin-4-yl)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide

3-[5-(methoxymethyl)-2-oxo-3-[(1-pyrimidin-4-ylsulfonylpiperidin-4-yl)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide (PubChem CID 118542854) has the molecular formula C23H31N7O4S and a molecular weight of 501.61 g/mol. Its IUPAC name is 3-[5-(methoxymethyl)-2-oxo-3-[(1-pyrimidin-4-ylsulfonylpiperidin-4-yl)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[5-(methoxymethyl)-2-oxo-3-[(1-pyrimidin-4-ylsulfonylpiperidin-4-yl)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide
PubChem CID118542854
Molecular FormulaC23H31N7O4S
Molecular Weight501.61 g/mol
Exact Mass501.22
IUPAC Name3-[5-(methoxymethyl)-2-oxo-3-[(1-pyrimidin-4-ylsulfonylpiperidin-4-yl)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(N2CC(COC)CN(CC3CCN(S(=O)(=O)c4ccncn4)CC3)C2=O)c1
InChIInChI=1S/C23H31N7O4S/c1-34-15-18-13-28(23(31)30(14-18)20-4-2-3-19(11-20)22(24)25)12-17-6-9-29(10-7-17)35(32,33)21-5-8-26-16-27-21/h2-5,8,11,16-18H,6-7,9-10,12-15H2,1H3,(H3,24,25)
InChIKeyXNENKGSJJPJPMJ-UHFFFAOYSA-N
XLogP1.37
TPSA145.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(methoxymethyl)-2-oxo-3-[(1-pyrimidin-4-ylsulfonylpiperidin-4-yl)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide?
The IUPAC name of 3-[5-(methoxymethyl)-2-oxo-3-[(1-pyrimidin-4-ylsulfonylpiperidin-4-yl)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide (CID 118542854) is 3-[5-(methoxymethyl)-2-oxo-3-[(1-pyrimidin-4-ylsulfonylpiperidin-4-yl)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide.
What is the SMILES notation for 3-[5-(methoxymethyl)-2-oxo-3-[(1-pyrimidin-4-ylsulfonylpiperidin-4-yl)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide?
The canonical SMILES for 3-[5-(methoxymethyl)-2-oxo-3-[(1-pyrimidin-4-ylsulfonylpiperidin-4-yl)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(N2CC(COC)CN(CC3CCN(S(=O)(=O)c4ccncn4)CC3)C2=O)c1.
What is the InChIKey of 3-[5-(methoxymethyl)-2-oxo-3-[(1-pyrimidin-4-ylsulfonylpiperidin-4-yl)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide?
The InChIKey is XNENKGSJJPJPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O4S/c1-34-15-18-13-28(23(31)30(14-18)20-4-2-3-19(11-20)22(24)25)12-17-6-9-29(10-7-17)35(32,33)21-5-8-26-16-27-21/h2-5,8,11,16-18H,6-7,9-10,12-15H2,1H3,(H3,24,25).
What are the key properties of 3-[5-(methoxymethyl)-2-oxo-3-[(1-pyrimidin-4-ylsulfonylpiperidin-4-yl)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide?
3-[5-(methoxymethyl)-2-oxo-3-[(1-pyrimidin-4-ylsulfonylpiperidin-4-yl)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide has a molecular weight of 501.61 g/mol, XLogP of 1.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(methoxymethyl)-2-oxo-3-[(1-pyrimidin-4-ylsulfonylpiperidin-4-yl)methyl]-1,3-diazinan-1-yl]benzenecarboximidamide is sourced from PubChem (CID 118542854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).