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

C30H42N6O3S — CID 25266050

About N-methyl-N-(1-methylpiperidin-4-yl)-4-[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)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide (PubChem CID 25266050) 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)-4-[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)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide
• PubChem CID: 25266050
• Molecular Formula: C30H42N6O3S
• Molecular Weight: 566.77 g/mol
• Exact Mass: 566.30
• IUPAC Name: N-methyl-N-(1-methylpiperidin-4-yl)-4-[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)c2ccc(C3CCN(c4nc5c(c(NC6CCOCC6)n4)S(=O)CC5)CC3)cc2)CC1
• InChI: InChI=1S/C30H42N6O3S/c1-34-14-9-25(10-15-34)35(2)29(37)23-5-3-21(4-6-23)22-7-16-36(17-8-22)30-32-26-13-20-40(38)27(26)28(33-30)31-24-11-18-39-19-12-24/h3-6,22,24-25H,7-20H2,1-2H3,(H,31,32,33)
• InChIKey: TXUGQACLYQCUKJ-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)-4-[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)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide (CID 25266050) is N-methyl-N-(1-methylpiperidin-4-yl)-4-[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)-4-[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)-4-[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)c2ccc(C3CCN(c4nc5c(c(NC6CCOCC6)n4)S(=O)CC5)CC3)cc2)CC1.

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

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

What are the key properties of N-methyl-N-(1-methylpiperidin-4-yl)-4-[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)-4-[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)-4-[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 25266050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).