1-[[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]-N-methylpiperidine-4-carboxamide

C27H36N6O4S2 — CID 158000021

About 1-[[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]-N-methylpiperidine-4-carboxamide

1-[[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]-N-methylpiperidine-4-carboxamide (PubChem CID 158000021) has the molecular formula C27H36N6O4S2 and a molecular weight of 572.76 g/mol. Its IUPAC name is 1-[[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]-N-methylpiperidine-4-carboxamide
• PubChem CID: 158000021
• Molecular Formula: C27H36N6O4S2
• Molecular Weight: 572.76 g/mol
• Exact Mass: 572.22
• IUPAC Name: 1-[[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]-N-methylpiperidine-4-carboxamide
• SMILES: CNC(=O)C1CCN(Cc2csc3c(-c4cnc(OC)c(CS(C)(=O)=O)c4)nc(N4CCCCC4)nc23)CC1
• InChI: InChI=1S/C27H36N6O4S2/c1-28-25(34)18-7-11-32(12-8-18)15-21-16-38-24-22(30-27(31-23(21)24)33-9-5-4-6-10-33)19-13-20(17-39(3,35)36)26(37-2)29-14-19/h13-14,16,18H,4-12,15,17H2,1-3H3,(H,28,34)
• InChIKey: IHCUYBRILABKFL-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 117.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.76
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]-N-methylpiperidine-4-carboxamide?

The IUPAC name of 1-[[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]-N-methylpiperidine-4-carboxamide (CID 158000021) is 1-[[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]-N-methylpiperidine-4-carboxamide.

What is the SMILES notation for 1-[[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]-N-methylpiperidine-4-carboxamide?

The canonical SMILES for 1-[[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]-N-methylpiperidine-4-carboxamide is CNC(=O)C1CCN(Cc2csc3c(-c4cnc(OC)c(CS(C)(=O)=O)c4)nc(N4CCCCC4)nc23)CC1.

What is the InChIKey of 1-[[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]-N-methylpiperidine-4-carboxamide?

The InChIKey is IHCUYBRILABKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O4S2/c1-28-25(34)18-7-11-32(12-8-18)15-21-16-38-24-22(30-27(31-23(21)24)33-9-5-4-6-10-33)19-13-20(17-39(3,35)36)26(37-2)29-14-19/h13-14,16,18H,4-12,15,17H2,1-3H3,(H,28,34).

What are the key properties of 1-[[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]-N-methylpiperidine-4-carboxamide?

1-[[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]-N-methylpiperidine-4-carboxamide has a molecular weight of 572.76 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 158000021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).