N-ethyl-5-methyl-N-propan-2-yl-2-[4-[6-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxybenzamide

C31H38N6O3 — CID 176924122

About N-ethyl-5-methyl-N-propan-2-yl-2-[4-[6-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxybenzamide

N-ethyl-5-methyl-N-propan-2-yl-2-[4-[6-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxybenzamide (PubChem CID 176924122) has the molecular formula C31H38N6O3 and a molecular weight of 542.68 g/mol. Its IUPAC name is N-ethyl-5-methyl-N-propan-2-yl-2-[4-[6-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxybenzamide.

Molecular Properties

• Compound Name: N-ethyl-5-methyl-N-propan-2-yl-2-[4-[6-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxybenzamide
• PubChem CID: 176924122
• Molecular Formula: C31H38N6O3
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.30
• IUPAC Name: N-ethyl-5-methyl-N-propan-2-yl-2-[4-[6-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxybenzamide
• SMILES: CCN(C(=O)c1cc(C)ccc1Oc1cncnc1N1CC2(CC(Oc3ccnc4c3CNCC4)C2)C1)C(C)C
• InChI: InChI=1S/C31H38N6O3/c1-5-37(20(2)3)30(38)23-12-21(4)6-7-26(23)40-28-16-33-19-35-29(28)36-17-31(18-36)13-22(14-31)39-27-9-11-34-25-8-10-32-15-24(25)27/h6-7,9,11-12,16,19-20,22,32H,5,8,10,13-15,17-18H2,1-4H3
• InChIKey: YQGPEEPIZIJVGD-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 92.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-methyl-N-propan-2-yl-2-[4-[6-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxybenzamide?

The IUPAC name of N-ethyl-5-methyl-N-propan-2-yl-2-[4-[6-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxybenzamide (CID 176924122) is N-ethyl-5-methyl-N-propan-2-yl-2-[4-[6-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxybenzamide.

What is the SMILES notation for N-ethyl-5-methyl-N-propan-2-yl-2-[4-[6-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxybenzamide?

The canonical SMILES for N-ethyl-5-methyl-N-propan-2-yl-2-[4-[6-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxybenzamide is CCN(C(=O)c1cc(C)ccc1Oc1cncnc1N1CC2(CC(Oc3ccnc4c3CNCC4)C2)C1)C(C)C.

What is the InChIKey of N-ethyl-5-methyl-N-propan-2-yl-2-[4-[6-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxybenzamide?

The InChIKey is YQGPEEPIZIJVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O3/c1-5-37(20(2)3)30(38)23-12-21(4)6-7-26(23)40-28-16-33-19-35-29(28)36-17-31(18-36)13-22(14-31)39-27-9-11-34-25-8-10-32-15-24(25)27/h6-7,9,11-12,16,19-20,22,32H,5,8,10,13-15,17-18H2,1-4H3.

What are the key properties of N-ethyl-5-methyl-N-propan-2-yl-2-[4-[6-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxybenzamide?

N-ethyl-5-methyl-N-propan-2-yl-2-[4-[6-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxybenzamide has a molecular weight of 542.68 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-5-methyl-N-propan-2-yl-2-[4-[6-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxybenzamide is sourced from PubChem (CID 176924122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).