1-methyl-5-[[2-[4-(2-methylpentan-2-yl)-4-phenylpiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one

C29H41N5O2S — CID 91539332

About 1-methyl-5-[[2-[4-(2-methylpentan-2-yl)-4-phenylpiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one

1-methyl-5-[[2-[4-(2-methylpentan-2-yl)-4-phenylpiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one (PubChem CID 91539332) has the molecular formula C29H41N5O2S and a molecular weight of 523.75 g/mol. Its IUPAC name is 1-methyl-5-[[2-[4-(2-methylpentan-2-yl)-4-phenylpiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one.

Molecular Properties

• Compound Name: 1-methyl-5-[[2-[4-(2-methylpentan-2-yl)-4-phenylpiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one
• PubChem CID: 91539332
• Molecular Formula: C29H41N5O2S
• Molecular Weight: 523.75 g/mol
• Exact Mass: 523.30
• IUPAC Name: 1-methyl-5-[[2-[4-(2-methylpentan-2-yl)-4-phenylpiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one
• SMILES: CCCC(C)(C)C1(c2ccccc2)CCN(c2nc3c(c(NC4CCC(=O)N(C)C4)n2)S(=O)CC3)CC1
• InChI: InChI=1S/C29H41N5O2S/c1-5-14-28(2,3)29(21-9-7-6-8-10-21)15-17-34(18-16-29)27-31-23-13-19-37(36)25(23)26(32-27)30-22-11-12-24(35)33(4)20-22/h6-10,22H,5,11-20H2,1-4H3,(H,30,31,32)
• InChIKey: HDYIUXBXJIYKBM-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 78.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.75
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[[2-[4-(2-methylpentan-2-yl)-4-phenylpiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one?

The IUPAC name of 1-methyl-5-[[2-[4-(2-methylpentan-2-yl)-4-phenylpiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one (CID 91539332) is 1-methyl-5-[[2-[4-(2-methylpentan-2-yl)-4-phenylpiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one.

What is the SMILES notation for 1-methyl-5-[[2-[4-(2-methylpentan-2-yl)-4-phenylpiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one?

The canonical SMILES for 1-methyl-5-[[2-[4-(2-methylpentan-2-yl)-4-phenylpiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one is CCCC(C)(C)C1(c2ccccc2)CCN(c2nc3c(c(NC4CCC(=O)N(C)C4)n2)S(=O)CC3)CC1.

What is the InChIKey of 1-methyl-5-[[2-[4-(2-methylpentan-2-yl)-4-phenylpiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one?

The InChIKey is HDYIUXBXJIYKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5O2S/c1-5-14-28(2,3)29(21-9-7-6-8-10-21)15-17-34(18-16-29)27-31-23-13-19-37(36)25(23)26(32-27)30-22-11-12-24(35)33(4)20-22/h6-10,22H,5,11-20H2,1-4H3,(H,30,31,32).

What are the key properties of 1-methyl-5-[[2-[4-(2-methylpentan-2-yl)-4-phenylpiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one?

1-methyl-5-[[2-[4-(2-methylpentan-2-yl)-4-phenylpiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one has a molecular weight of 523.75 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-5-[[2-[4-(2-methylpentan-2-yl)-4-phenylpiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one is sourced from PubChem (CID 91539332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).