1-[8-piperidin-1-yl-2-[(6-piperidin-4-ylsulfinyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol

C27H36N8O2S — CID 155471315

About 1-[8-piperidin-1-yl-2-[(6-piperidin-4-ylsulfinyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol

1-[8-piperidin-1-yl-2-[(6-piperidin-4-ylsulfinyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol (PubChem CID 155471315) has the molecular formula C27H36N8O2S and a molecular weight of 536.71 g/mol. Its IUPAC name is 1-[8-piperidin-1-yl-2-[(6-piperidin-4-ylsulfinyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol.

Molecular Properties

• Compound Name: 1-[8-piperidin-1-yl-2-[(6-piperidin-4-ylsulfinyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol
• PubChem CID: 155471315
• Molecular Formula: C27H36N8O2S
• Molecular Weight: 536.71 g/mol
• Exact Mass: 536.27
• IUPAC Name: 1-[8-piperidin-1-yl-2-[(6-piperidin-4-ylsulfinyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol
• SMILES: CC(O)c1cc2cnc(Nc3ccc4c(n3)CCN(S(=O)C3CCNCC3)C4)nc2c(N2CCCCC2)n1
• InChI: InChI=1S/C27H36N8O2S/c1-18(36)23-15-20-16-29-27(33-25(20)26(31-23)34-12-3-2-4-13-34)32-24-6-5-19-17-35(14-9-22(19)30-24)38(37)21-7-10-28-11-8-21/h5-6,15-16,18,21,28,36H,2-4,7-14,17H2,1H3,(H,29,30,32,33)
• InChIKey: IMZJCOMNWRJSAC-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 119.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.71
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[8-piperidin-1-yl-2-[(6-piperidin-4-ylsulfinyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol?

The IUPAC name of 1-[8-piperidin-1-yl-2-[(6-piperidin-4-ylsulfinyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol (CID 155471315) is 1-[8-piperidin-1-yl-2-[(6-piperidin-4-ylsulfinyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol.

What is the SMILES notation for 1-[8-piperidin-1-yl-2-[(6-piperidin-4-ylsulfinyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol?

The canonical SMILES for 1-[8-piperidin-1-yl-2-[(6-piperidin-4-ylsulfinyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol is CC(O)c1cc2cnc(Nc3ccc4c(n3)CCN(S(=O)C3CCNCC3)C4)nc2c(N2CCCCC2)n1.

What is the InChIKey of 1-[8-piperidin-1-yl-2-[(6-piperidin-4-ylsulfinyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol?

The InChIKey is IMZJCOMNWRJSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8O2S/c1-18(36)23-15-20-16-29-27(33-25(20)26(31-23)34-12-3-2-4-13-34)32-24-6-5-19-17-35(14-9-22(19)30-24)38(37)21-7-10-28-11-8-21/h5-6,15-16,18,21,28,36H,2-4,7-14,17H2,1H3,(H,29,30,32,33).

What are the key properties of 1-[8-piperidin-1-yl-2-[(6-piperidin-4-ylsulfinyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol?

1-[8-piperidin-1-yl-2-[(6-piperidin-4-ylsulfinyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol has a molecular weight of 536.71 g/mol, XLogP of 2.98, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-piperidin-1-yl-2-[(6-piperidin-4-ylsulfinyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol is sourced from PubChem (CID 155471315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).