2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-N-[[1-[[2-[4-(5-methylpyrimidin-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]acetamide

C33H39N9O5S — CID 176713492

About 2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-N-[[1-[[2-[4-(5-methylpyrimidin-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]acetamide

2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-N-[[1-[[2-[4-(5-methylpyrimidin-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]acetamide (PubChem CID 176713492) has the molecular formula C33H39N9O5S and a molecular weight of 673.80 g/mol. Its IUPAC name is 2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-N-[[1-[[2-[4-(5-methylpyrimidin-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-N-[[1-[[2-[4-(5-methylpyrimidin-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]acetamide
• PubChem CID: 176713492
• Molecular Formula: C33H39N9O5S
• Molecular Weight: 673.80 g/mol
• Exact Mass: 673.28
• IUPAC Name: 2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-N-[[1-[[2-[4-(5-methylpyrimidin-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]acetamide
• SMILES: Cc1cnc(C2CCN(c3nc4c(c(NC5(CNC(=O)COc6ccc(N7CCC(=O)NC7=O)cc6)CCC5)n3)S(=O)CC4)CC2)nc1
• InChI: InChI=1S/C33H39N9O5S/c1-21-17-34-29(35-18-21)22-7-13-41(14-8-22)31-37-25-10-16-48(46)28(25)30(39-31)40-33(11-2-12-33)20-36-27(44)19-47-24-5-3-23(4-6-24)42-15-9-26(43)38-32(42)45/h3-6,17-18,22H,2,7-16,19-20H2,1H3,(H,36,44)(H,37,39,40)(H,38,43,45)
• InChIKey: ZZDPPWWUFOQARZ-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 171.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.80
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-N-[[1-[[2-[4-(5-methylpyrimidin-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]acetamide?

The IUPAC name of 2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-N-[[1-[[2-[4-(5-methylpyrimidin-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]acetamide (CID 176713492) is 2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-N-[[1-[[2-[4-(5-methylpyrimidin-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]acetamide.

What is the SMILES notation for 2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-N-[[1-[[2-[4-(5-methylpyrimidin-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]acetamide?

The canonical SMILES for 2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-N-[[1-[[2-[4-(5-methylpyrimidin-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]acetamide is Cc1cnc(C2CCN(c3nc4c(c(NC5(CNC(=O)COc6ccc(N7CCC(=O)NC7=O)cc6)CCC5)n3)S(=O)CC4)CC2)nc1.

What is the InChIKey of 2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-N-[[1-[[2-[4-(5-methylpyrimidin-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]acetamide?

The InChIKey is ZZDPPWWUFOQARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N9O5S/c1-21-17-34-29(35-18-21)22-7-13-41(14-8-22)31-37-25-10-16-48(46)28(25)30(39-31)40-33(11-2-12-33)20-36-27(44)19-47-24-5-3-23(4-6-24)42-15-9-26(43)38-32(42)45/h3-6,17-18,22H,2,7-16,19-20H2,1H3,(H,36,44)(H,37,39,40)(H,38,43,45).

What are the key properties of 2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-N-[[1-[[2-[4-(5-methylpyrimidin-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]acetamide?

2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-N-[[1-[[2-[4-(5-methylpyrimidin-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]acetamide has a molecular weight of 673.80 g/mol, XLogP of 2.60, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenoxy]-N-[[1-[[2-[4-(5-methylpyrimidin-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl]acetamide is sourced from PubChem (CID 176713492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).