acetonitrile;methyl-methylidene-(6-methyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl)-oxo-λ6-sulfane

C26H31N5O2S — CID 163374660

About acetonitrile;methyl-methylidene-(6-methyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl)-oxo-λ6-sulfane

acetonitrile;methyl-methylidene-(6-methyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl)-oxo-λ6-sulfane (PubChem CID 163374660) has the molecular formula C26H31N5O2S and a molecular weight of 477.63 g/mol. Its IUPAC name is acetonitrile;methyl-methylidene-(6-methyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl)-oxo-λ6-sulfane.

Molecular Properties

• Compound Name: acetonitrile;methyl-methylidene-(6-methyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl)-oxo-λ6-sulfane
• PubChem CID: 163374660
• Molecular Formula: C26H31N5O2S
• Molecular Weight: 477.63 g/mol
• Exact Mass: 477.22
• IUPAC Name: acetonitrile;methyl-methylidene-(6-methyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl)-oxo-λ6-sulfane
• SMILES: C=S(C)(=O)c1nc2c(c(N3CCNCC3)n1)CC(C)C(c1cccc3ccccc13)O2.CC#N
• InChI: InChI=1S/C24H28N4O2S.C2H3N/c1-16-15-20-22(28-13-11-25-12-14-28)26-24(31(2,3)29)27-23(20)30-21(16)19-10-6-8-17-7-4-5-9-18(17)19;1-2-3/h4-10,16,21,25H,2,11-15H2,1,3H3;1H3
• InChIKey: KGWOTKRQITVMJV-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 91.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.63
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetonitrile;methyl-methylidene-(6-methyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl)-oxo-λ6-sulfane?

The IUPAC name of acetonitrile;methyl-methylidene-(6-methyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl)-oxo-λ6-sulfane (CID 163374660) is acetonitrile;methyl-methylidene-(6-methyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl)-oxo-λ6-sulfane.

What is the SMILES notation for acetonitrile;methyl-methylidene-(6-methyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl)-oxo-λ6-sulfane?

The canonical SMILES for acetonitrile;methyl-methylidene-(6-methyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl)-oxo-λ6-sulfane is C=S(C)(=O)c1nc2c(c(N3CCNCC3)n1)CC(C)C(c1cccc3ccccc13)O2.CC#N.

What is the InChIKey of acetonitrile;methyl-methylidene-(6-methyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl)-oxo-λ6-sulfane?

The InChIKey is KGWOTKRQITVMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S.C2H3N/c1-16-15-20-22(28-13-11-25-12-14-28)26-24(31(2,3)29)27-23(20)30-21(16)19-10-6-8-17-7-4-5-9-18(17)19;1-2-3/h4-10,16,21,25H,2,11-15H2,1,3H3;1H3.

What are the key properties of acetonitrile;methyl-methylidene-(6-methyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl)-oxo-λ6-sulfane?

acetonitrile;methyl-methylidene-(6-methyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl)-oxo-λ6-sulfane has a molecular weight of 477.63 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;methyl-methylidene-(6-methyl-7-naphthalen-1-yl-4-piperazin-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl)-oxo-λ6-sulfane is sourced from PubChem (CID 163374660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).