4-[[(7R)-7,8-diethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[7-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide

C44H56FN9O5 — CID 178015401

About 4-[[(7R)-7,8-diethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[7-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide

4-[[(7R)-7,8-diethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[7-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide (PubChem CID 178015401) has the molecular formula C44H56FN9O5 and a molecular weight of 809.99 g/mol. Its IUPAC name is 4-[[(7R)-7,8-diethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[7-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: 4-[[(7R)-7,8-diethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[7-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide
• PubChem CID: 178015401
• Molecular Formula: C44H56FN9O5
• Molecular Weight: 809.99 g/mol
• Exact Mass: 809.44
• IUPAC Name: 4-[[(7R)-7,8-diethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[7-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide
• SMILES: CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CC5(CCN(CC6CCN(c7ccc(C8CCC(=O)NC8=O)cc7F)CC6)CC5)C4)cc3OC)nc2N1CC
• InChI: InChI=1S/C44H56FN9O5/c1-5-34-42(58)51(3)36-25-46-43(50-39(36)54(34)6-2)48-33-10-7-29(22-37(33)59-4)40(56)47-30-23-44(24-30)15-19-52(20-16-44)26-27-13-17-53(18-14-27)35-11-8-28(21-32(35)45)31-9-12-38(55)49-41(31)57/h7-8,10-11,21-22,25,27,30-31,34H,5-6,9,12-20,23-24,26H2,1-4H3,(H,47,56)(H,46,48,50)(H,49,55,57)/t31?,34-/m1/s1
• InChIKey: DNBUEJIAURFQIX-MGCITJBXSA-N
• XLogP: 5.36
• TPSA: 152.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.99
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(7R)-7,8-diethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[7-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide?

The IUPAC name of 4-[[(7R)-7,8-diethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[7-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide (CID 178015401) is 4-[[(7R)-7,8-diethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[7-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide.

What is the SMILES notation for 4-[[(7R)-7,8-diethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[7-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide?

The canonical SMILES for 4-[[(7R)-7,8-diethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[7-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide is CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CC5(CCN(CC6CCN(c7ccc(C8CCC(=O)NC8=O)cc7F)CC6)CC5)C4)cc3OC)nc2N1CC.

What is the InChIKey of 4-[[(7R)-7,8-diethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[7-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide?

The InChIKey is DNBUEJIAURFQIX-MGCITJBXSA-N. The full InChI is InChI=1S/C44H56FN9O5/c1-5-34-42(58)51(3)36-25-46-43(50-39(36)54(34)6-2)48-33-10-7-29(22-37(33)59-4)40(56)47-30-23-44(24-30)15-19-52(20-16-44)26-27-13-17-53(18-14-27)35-11-8-28(21-32(35)45)31-9-12-38(55)49-41(31)57/h7-8,10-11,21-22,25,27,30-31,34H,5-6,9,12-20,23-24,26H2,1-4H3,(H,47,56)(H,46,48,50)(H,49,55,57)/t31?,34-/m1/s1.

What are the key properties of 4-[[(7R)-7,8-diethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[7-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide?

4-[[(7R)-7,8-diethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[7-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide has a molecular weight of 809.99 g/mol, XLogP of 5.36, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(7R)-7,8-diethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[7-[[1-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide is sourced from PubChem (CID 178015401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).