3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-(5-piperidin-4-yloxy-2-pyridinyl)benzamide

C29H30N8O3 — CID 164526089

About 3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-(5-piperidin-4-yloxy-2-pyridinyl)benzamide

3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-(5-piperidin-4-yloxy-2-pyridinyl)benzamide (PubChem CID 164526089) has the molecular formula C29H30N8O3 and a molecular weight of 538.61 g/mol. Its IUPAC name is 3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-(5-piperidin-4-yloxy-2-pyridinyl)benzamide.

Molecular Properties

• Compound Name: 3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-(5-piperidin-4-yloxy-2-pyridinyl)benzamide
• PubChem CID: 164526089
• Molecular Formula: C29H30N8O3
• Molecular Weight: 538.61 g/mol
• Exact Mass: 538.24
• IUPAC Name: 3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-(5-piperidin-4-yloxy-2-pyridinyl)benzamide
• SMILES: Nc1nccc(-c2cnc(NCc3cccc(C(=O)Nc4ccc(OC5CCNCC5)cn4)c3)c3c2OCC3)n1
• InChI: InChI=1S/C29H30N8O3/c30-29-32-12-8-24(36-29)23-17-35-27(22-9-13-39-26(22)23)34-15-18-2-1-3-19(14-18)28(38)37-25-5-4-21(16-33-25)40-20-6-10-31-11-7-20/h1-5,8,12,14,16-17,20,31H,6-7,9-11,13,15H2,(H,34,35)(H2,30,32,36)(H,33,37,38)
• InChIKey: XKPOUTARGGVQCT-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 149.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.61
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-(5-piperidin-4-yloxy-2-pyridinyl)benzamide?

The IUPAC name of 3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-(5-piperidin-4-yloxy-2-pyridinyl)benzamide (CID 164526089) is 3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-(5-piperidin-4-yloxy-2-pyridinyl)benzamide.

What is the SMILES notation for 3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-(5-piperidin-4-yloxy-2-pyridinyl)benzamide?

The canonical SMILES for 3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-(5-piperidin-4-yloxy-2-pyridinyl)benzamide is Nc1nccc(-c2cnc(NCc3cccc(C(=O)Nc4ccc(OC5CCNCC5)cn4)c3)c3c2OCC3)n1.

What is the InChIKey of 3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-(5-piperidin-4-yloxy-2-pyridinyl)benzamide?

The InChIKey is XKPOUTARGGVQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O3/c30-29-32-12-8-24(36-29)23-17-35-27(22-9-13-39-26(22)23)34-15-18-2-1-3-19(14-18)28(38)37-25-5-4-21(16-33-25)40-20-6-10-31-11-7-20/h1-5,8,12,14,16-17,20,31H,6-7,9-11,13,15H2,(H,34,35)(H2,30,32,36)(H,33,37,38).

What are the key properties of 3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-(5-piperidin-4-yloxy-2-pyridinyl)benzamide?

3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-(5-piperidin-4-yloxy-2-pyridinyl)benzamide has a molecular weight of 538.61 g/mol, XLogP of 3.45, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[7-(2-aminopyrimidin-4-yl)-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-(5-piperidin-4-yloxy-2-pyridinyl)benzamide is sourced from PubChem (CID 164526089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).