tert-butyl 8-methyl-4-[8-methyl-2-[4-[(1-methylsulfonylazetidin-3-yl)methyl]anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,3-dihydroquinoxaline-1-carboxylate

C33H39N7O5S — CID 169232554

About tert-butyl 8-methyl-4-[8-methyl-2-[4-[(1-methylsulfonylazetidin-3-yl)methyl]anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,3-dihydroquinoxaline-1-carboxylate

tert-butyl 8-methyl-4-[8-methyl-2-[4-[(1-methylsulfonylazetidin-3-yl)methyl]anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 169232554) has the molecular formula C33H39N7O5S and a molecular weight of 645.79 g/mol. Its IUPAC name is tert-butyl 8-methyl-4-[8-methyl-2-[4-[(1-methylsulfonylazetidin-3-yl)methyl]anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 8-methyl-4-[8-methyl-2-[4-[(1-methylsulfonylazetidin-3-yl)methyl]anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,3-dihydroquinoxaline-1-carboxylate
• PubChem CID: 169232554
• Molecular Formula: C33H39N7O5S
• Molecular Weight: 645.79 g/mol
• Exact Mass: 645.27
• IUPAC Name: tert-butyl 8-methyl-4-[8-methyl-2-[4-[(1-methylsulfonylazetidin-3-yl)methyl]anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,3-dihydroquinoxaline-1-carboxylate
• SMILES: Cc1cccc2c1N(C(=O)OC(C)(C)C)CCN2c1cc2cnc(Nc3ccc(CC4CN(S(C)(=O)=O)C4)cc3)nc2n(C)c1=O
• InChI: InChI=1S/C33H39N7O5S/c1-21-8-7-9-26-28(21)40(32(42)45-33(2,3)4)15-14-39(26)27-17-24-18-34-31(36-29(24)37(5)30(27)41)35-25-12-10-22(11-13-25)16-23-19-38(20-23)46(6,43)44/h7-13,17-18,23H,14-16,19-20H2,1-6H3,(H,34,35,36)
• InChIKey: CZFYGHHJMAKMDO-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 129.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.79
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-methyl-4-[8-methyl-2-[4-[(1-methylsulfonylazetidin-3-yl)methyl]anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,3-dihydroquinoxaline-1-carboxylate?

The IUPAC name of tert-butyl 8-methyl-4-[8-methyl-2-[4-[(1-methylsulfonylazetidin-3-yl)methyl]anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,3-dihydroquinoxaline-1-carboxylate (CID 169232554) is tert-butyl 8-methyl-4-[8-methyl-2-[4-[(1-methylsulfonylazetidin-3-yl)methyl]anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,3-dihydroquinoxaline-1-carboxylate.

What is the SMILES notation for tert-butyl 8-methyl-4-[8-methyl-2-[4-[(1-methylsulfonylazetidin-3-yl)methyl]anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,3-dihydroquinoxaline-1-carboxylate?

The canonical SMILES for tert-butyl 8-methyl-4-[8-methyl-2-[4-[(1-methylsulfonylazetidin-3-yl)methyl]anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,3-dihydroquinoxaline-1-carboxylate is Cc1cccc2c1N(C(=O)OC(C)(C)C)CCN2c1cc2cnc(Nc3ccc(CC4CN(S(C)(=O)=O)C4)cc3)nc2n(C)c1=O.

What is the InChIKey of tert-butyl 8-methyl-4-[8-methyl-2-[4-[(1-methylsulfonylazetidin-3-yl)methyl]anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,3-dihydroquinoxaline-1-carboxylate?

The InChIKey is CZFYGHHJMAKMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N7O5S/c1-21-8-7-9-26-28(21)40(32(42)45-33(2,3)4)15-14-39(26)27-17-24-18-34-31(36-29(24)37(5)30(27)41)35-25-12-10-22(11-13-25)16-23-19-38(20-23)46(6,43)44/h7-13,17-18,23H,14-16,19-20H2,1-6H3,(H,34,35,36).

What are the key properties of tert-butyl 8-methyl-4-[8-methyl-2-[4-[(1-methylsulfonylazetidin-3-yl)methyl]anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,3-dihydroquinoxaline-1-carboxylate?

tert-butyl 8-methyl-4-[8-methyl-2-[4-[(1-methylsulfonylazetidin-3-yl)methyl]anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 645.79 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-methyl-4-[8-methyl-2-[4-[(1-methylsulfonylazetidin-3-yl)methyl]anilino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 169232554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).