methanethiol;N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-8-(3-methylazetidin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-amine

C26H37N7OS — CID 156802118

About methanethiol;N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-8-(3-methylazetidin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-amine

methanethiol;N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-8-(3-methylazetidin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-amine (PubChem CID 156802118) has the molecular formula C26H37N7OS and a molecular weight of 495.70 g/mol. Its IUPAC name is methanethiol;N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-8-(3-methylazetidin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-amine.

Molecular Properties

• Compound Name: methanethiol;N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-8-(3-methylazetidin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-amine
• PubChem CID: 156802118
• Molecular Formula: C26H37N7OS
• Molecular Weight: 495.70 g/mol
• Exact Mass: 495.28
• IUPAC Name: methanethiol;N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-8-(3-methylazetidin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-amine
• SMILES: COC1CCN(c2nccc(Nc3cc4c(C(C)C)cnc(N5CC(C)C5)c4cn3)n2)CC1.CS
• InChI: InChI=1S/C25H33N7O.CH4S/c1-16(2)20-12-28-24(32-14-17(3)15-32)21-13-27-23(11-19(20)21)29-22-5-8-26-25(30-22)31-9-6-18(33-4)7-10-31;1-2/h5,8,11-13,16-18H,6-7,9-10,14-15H2,1-4H3,(H,26,27,29,30);2H,1H3
• InChIKey: VBOYSBIVPFKHNT-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 79.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.70
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methanethiol;N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-8-(3-methylazetidin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-amine?

The IUPAC name of methanethiol;N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-8-(3-methylazetidin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-amine (CID 156802118) is methanethiol;N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-8-(3-methylazetidin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-amine.

What is the SMILES notation for methanethiol;N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-8-(3-methylazetidin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-amine?

The canonical SMILES for methanethiol;N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-8-(3-methylazetidin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-amine is COC1CCN(c2nccc(Nc3cc4c(C(C)C)cnc(N5CC(C)C5)c4cn3)n2)CC1.CS.

What is the InChIKey of methanethiol;N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-8-(3-methylazetidin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-amine?

The InChIKey is VBOYSBIVPFKHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O.CH4S/c1-16(2)20-12-28-24(32-14-17(3)15-32)21-13-27-23(11-19(20)21)29-22-5-8-26-25(30-22)31-9-6-18(33-4)7-10-31;1-2/h5,8,11-13,16-18H,6-7,9-10,14-15H2,1-4H3,(H,26,27,29,30);2H,1H3.

What are the key properties of methanethiol;N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-8-(3-methylazetidin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-amine?

methanethiol;N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-8-(3-methylazetidin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-amine has a molecular weight of 495.70 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methanethiol;N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-8-(3-methylazetidin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-amine is sourced from PubChem (CID 156802118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).