7-[3-[4-[(3,4-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine

C29H31N7O3 — CID 23570297

About 7-[3-[4-[(3,4-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine

7-[3-[4-[(3,4-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (PubChem CID 23570297) has the molecular formula C29H31N7O3 and a molecular weight of 525.61 g/mol. Its IUPAC name is 7-[3-[4-[(3,4-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.

Molecular Properties

• Compound Name: 7-[3-[4-[(3,4-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
• PubChem CID: 23570297
• Molecular Formula: C29H31N7O3
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.25
• IUPAC Name: 7-[3-[4-[(3,4-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
• SMILES: COc1ccc(CNC2CCN(c3cccc(-c4cc5nc(-c6ccco6)nn5c(N)n4)c3)CC2)cc1OC
• InChI: InChI=1S/C29H31N7O3/c1-37-24-9-8-19(15-26(24)38-2)18-31-21-10-12-35(13-11-21)22-6-3-5-20(16-22)23-17-27-33-28(25-7-4-14-39-25)34-36(27)29(30)32-23/h3-9,14-17,21,31H,10-13,18H2,1-2H3,(H2,30,32)
• InChIKey: JNFIOPSCDJKTFR-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 115.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[3-[4-[(3,4-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?

The IUPAC name of 7-[3-[4-[(3,4-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (CID 23570297) is 7-[3-[4-[(3,4-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.

What is the SMILES notation for 7-[3-[4-[(3,4-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?

The canonical SMILES for 7-[3-[4-[(3,4-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is COc1ccc(CNC2CCN(c3cccc(-c4cc5nc(-c6ccco6)nn5c(N)n4)c3)CC2)cc1OC.

What is the InChIKey of 7-[3-[4-[(3,4-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?

The InChIKey is JNFIOPSCDJKTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O3/c1-37-24-9-8-19(15-26(24)38-2)18-31-21-10-12-35(13-11-21)22-6-3-5-20(16-22)23-17-27-33-28(25-7-4-14-39-25)34-36(27)29(30)32-23/h3-9,14-17,21,31H,10-13,18H2,1-2H3,(H2,30,32).

What are the key properties of 7-[3-[4-[(3,4-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?

7-[3-[4-[(3,4-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine has a molecular weight of 525.61 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[4-[(3,4-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is sourced from PubChem (CID 23570297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).