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]oxybenzamide

C30H42N6O4S — CID 58117799

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]oxybenzamide

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]oxybenzamide (PubChem CID 58117799) has the molecular formula C30H42N6O4S and a molecular weight of 582.77 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]oxybenzamide.

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]oxybenzamide
• PubChem CID: 58117799
• Molecular Formula: C30H42N6O4S
• Molecular Weight: 582.77 g/mol
• Exact Mass: 582.30
• 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]oxybenzamide
• SMILES: CN1CCC(N(C)C(=O)c2ccc(OC3CCN(c4nc5c(c(NC6CCOCC6)n4)S(=O)CC5)CC3)cc2)CC1
• InChI: InChI=1S/C30H42N6O4S/c1-34-14-7-23(8-15-34)35(2)29(37)21-3-5-24(6-4-21)40-25-9-16-36(17-10-25)30-32-26-13-20-41(38)27(26)28(33-30)31-22-11-18-39-19-12-22/h3-6,22-23,25H,7-20H2,1-2H3,(H,31,32,33)
• InChIKey: YKOXGWKZQDSUJU-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 100.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.77
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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]oxybenzamide?

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]oxybenzamide (CID 58117799) 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]oxybenzamide.

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]oxybenzamide?

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]oxybenzamide is CN1CCC(N(C)C(=O)c2ccc(OC3CCN(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]oxybenzamide?

The InChIKey is YKOXGWKZQDSUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O4S/c1-34-14-7-23(8-15-34)35(2)29(37)21-3-5-24(6-4-21)40-25-9-16-36(17-10-25)30-32-26-13-20-41(38)27(26)28(33-30)31-22-11-18-39-19-12-22/h3-6,22-23,25H,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]oxybenzamide?

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]oxybenzamide has a molecular weight of 582.77 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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]oxybenzamide is sourced from PubChem (CID 58117799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).