tert-butyl 3-amino-3-[6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]purin-9-yl]propanoate

C25H34N8O2 — CID 90934577

About tert-butyl 3-amino-3-[6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]purin-9-yl]propanoate

tert-butyl 3-amino-3-[6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]purin-9-yl]propanoate (PubChem CID 90934577) has the molecular formula C25H34N8O2 and a molecular weight of 478.60 g/mol. Its IUPAC name is tert-butyl 3-amino-3-[6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]purin-9-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-amino-3-[6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]purin-9-yl]propanoate
• PubChem CID: 90934577
• Molecular Formula: C25H34N8O2
• Molecular Weight: 478.60 g/mol
• Exact Mass: 478.28
• IUPAC Name: tert-butyl 3-amino-3-[6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]purin-9-yl]propanoate
• SMILES: CC(C)(C)OC(=O)CC(N)n1cnc2c(N3CCC(c4ccc5c(n4)NCCC5)CC3)ncnc21
• InChI: InChI=1S/C25H34N8O2/c1-25(2,3)35-20(34)13-19(26)33-15-30-21-23(28-14-29-24(21)33)32-11-8-16(9-12-32)18-7-6-17-5-4-10-27-22(17)31-18/h6-7,14-16,19H,4-5,8-13,26H2,1-3H3,(H,27,31)
• InChIKey: NEXMLGDBJQDCPX-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 124.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.60
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-3-[6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]purin-9-yl]propanoate?

The IUPAC name of tert-butyl 3-amino-3-[6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]purin-9-yl]propanoate (CID 90934577) is tert-butyl 3-amino-3-[6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]purin-9-yl]propanoate.

What is the SMILES notation for tert-butyl 3-amino-3-[6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]purin-9-yl]propanoate?

The canonical SMILES for tert-butyl 3-amino-3-[6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]purin-9-yl]propanoate is CC(C)(C)OC(=O)CC(N)n1cnc2c(N3CCC(c4ccc5c(n4)NCCC5)CC3)ncnc21.

What is the InChIKey of tert-butyl 3-amino-3-[6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]purin-9-yl]propanoate?

The InChIKey is NEXMLGDBJQDCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N8O2/c1-25(2,3)35-20(34)13-19(26)33-15-30-21-23(28-14-29-24(21)33)32-11-8-16(9-12-32)18-7-6-17-5-4-10-27-22(17)31-18/h6-7,14-16,19H,4-5,8-13,26H2,1-3H3,(H,27,31).

What are the key properties of tert-butyl 3-amino-3-[6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]purin-9-yl]propanoate?

tert-butyl 3-amino-3-[6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]purin-9-yl]propanoate has a molecular weight of 478.60 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-amino-3-[6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]purin-9-yl]propanoate is sourced from PubChem (CID 90934577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).