4-[2-[(3-fluorophenyl)methyl]-6-naphthalen-2-ylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine

C28H27FN4O3S — CID 42785919

About 4-[2-[(3-fluorophenyl)methyl]-6-naphthalen-2-ylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine

4-[2-[(3-fluorophenyl)methyl]-6-naphthalen-2-ylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine (PubChem CID 42785919) has the molecular formula C28H27FN4O3S and a molecular weight of 518.61 g/mol. Its IUPAC name is 4-[2-[(3-fluorophenyl)methyl]-6-naphthalen-2-ylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine.

Molecular Properties

• Compound Name: 4-[2-[(3-fluorophenyl)methyl]-6-naphthalen-2-ylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine
• PubChem CID: 42785919
• Molecular Formula: C28H27FN4O3S
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.18
• IUPAC Name: 4-[2-[(3-fluorophenyl)methyl]-6-naphthalen-2-ylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine
• SMILES: O=S(=O)(c1ccc2ccccc2c1)N1CCc2nc(Cc3cccc(F)c3)nc(N3CCOCC3)c2C1
• InChI: InChI=1S/C28H27FN4O3S/c29-23-7-3-4-20(16-23)17-27-30-26-10-11-33(19-25(26)28(31-27)32-12-14-36-15-13-32)37(34,35)24-9-8-21-5-1-2-6-22(21)18-24/h1-9,16,18H,10-15,17,19H2
• InChIKey: LDWPGDPEXKWBHE-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 75.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-fluorophenyl)methyl]-6-naphthalen-2-ylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine?

The IUPAC name of 4-[2-[(3-fluorophenyl)methyl]-6-naphthalen-2-ylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine (CID 42785919) is 4-[2-[(3-fluorophenyl)methyl]-6-naphthalen-2-ylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine.

What is the SMILES notation for 4-[2-[(3-fluorophenyl)methyl]-6-naphthalen-2-ylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine?

The canonical SMILES for 4-[2-[(3-fluorophenyl)methyl]-6-naphthalen-2-ylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine is O=S(=O)(c1ccc2ccccc2c1)N1CCc2nc(Cc3cccc(F)c3)nc(N3CCOCC3)c2C1.

What is the InChIKey of 4-[2-[(3-fluorophenyl)methyl]-6-naphthalen-2-ylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine?

The InChIKey is LDWPGDPEXKWBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O3S/c29-23-7-3-4-20(16-23)17-27-30-26-10-11-33(19-25(26)28(31-27)32-12-14-36-15-13-32)37(34,35)24-9-8-21-5-1-2-6-22(21)18-24/h1-9,16,18H,10-15,17,19H2.

What are the key properties of 4-[2-[(3-fluorophenyl)methyl]-6-naphthalen-2-ylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine?

4-[2-[(3-fluorophenyl)methyl]-6-naphthalen-2-ylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine has a molecular weight of 518.61 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(3-fluorophenyl)methyl]-6-naphthalen-2-ylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 42785919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).