N-methyl-N-(1-methylpiperidin-4-yl)-3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide

C30H42N6O3S — CID 58117665

About N-methyl-N-(1-methylpiperidin-4-yl)-3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide

N-methyl-N-(1-methylpiperidin-4-yl)-3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide (PubChem CID 58117665) has the molecular formula C30H42N6O3S and a molecular weight of 566.77 g/mol. Its IUPAC name is N-methyl-N-(1-methylpiperidin-4-yl)-3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-methyl-N-(1-methylpiperidin-4-yl)-3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide
• PubChem CID: 58117665
• Molecular Formula: C30H42N6O3S
• Molecular Weight: 566.77 g/mol
• Exact Mass: 566.30
• IUPAC Name: N-methyl-N-(1-methylpiperidin-4-yl)-3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide
• SMILES: CN1CCC(N(C)C(=O)c2cccc(C3CCN(c4nc5c(c(NC6CCOCC6)n4)S(=O)CC5)CC3)c2)CC1
• InChI: InChI=1S/C30H42N6O3S/c1-34-13-8-25(9-14-34)35(2)29(37)23-5-3-4-22(20-23)21-6-15-36(16-7-21)30-32-26-12-19-40(38)27(26)28(33-30)31-24-10-17-39-18-11-24/h3-5,20-21,24-25H,6-19H2,1-2H3,(H,31,32,33)
• InChIKey: SAUWPTWFQJOQPI-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 90.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.77
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(1-methylpiperidin-4-yl)-3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide?

The IUPAC name of N-methyl-N-(1-methylpiperidin-4-yl)-3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide (CID 58117665) is N-methyl-N-(1-methylpiperidin-4-yl)-3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide.

What is the SMILES notation for N-methyl-N-(1-methylpiperidin-4-yl)-3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide?

The canonical SMILES for N-methyl-N-(1-methylpiperidin-4-yl)-3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide is CN1CCC(N(C)C(=O)c2cccc(C3CCN(c4nc5c(c(NC6CCOCC6)n4)S(=O)CC5)CC3)c2)CC1.

What is the InChIKey of N-methyl-N-(1-methylpiperidin-4-yl)-3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide?

The InChIKey is SAUWPTWFQJOQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O3S/c1-34-13-8-25(9-14-34)35(2)29(37)23-5-3-4-22(20-23)21-6-15-36(16-7-21)30-32-26-12-19-40(38)27(26)28(33-30)31-24-10-17-39-18-11-24/h3-5,20-21,24-25H,6-19H2,1-2H3,(H,31,32,33).

What are the key properties of N-methyl-N-(1-methylpiperidin-4-yl)-3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide?

N-methyl-N-(1-methylpiperidin-4-yl)-3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide has a molecular weight of 566.77 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-(1-methylpiperidin-4-yl)-3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide is sourced from PubChem (CID 58117665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).