4-[1-(6-amino-9-pyridin-4-ylpurin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]phenol;4-[1-(6-amino-9-pyridin-4-ylpurin-2-yl)piperidin-4-yl]phenol

C42H40N14O2 — CID 165106064

About 4-[1-(6-amino-9-pyridin-4-ylpurin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]phenol;4-[1-(6-amino-9-pyridin-4-ylpurin-2-yl)piperidin-4-yl]phenol

4-[1-(6-amino-9-pyridin-4-ylpurin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]phenol;4-[1-(6-amino-9-pyridin-4-ylpurin-2-yl)piperidin-4-yl]phenol (PubChem CID 165106064) has the molecular formula C42H40N14O2 and a molecular weight of 772.88 g/mol. Its IUPAC name is 4-[1-(6-amino-9-pyridin-4-ylpurin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]phenol;4-[1-(6-amino-9-pyridin-4-ylpurin-2-yl)piperidin-4-yl]phenol.

Molecular Properties

• Compound Name: 4-[1-(6-amino-9-pyridin-4-ylpurin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]phenol;4-[1-(6-amino-9-pyridin-4-ylpurin-2-yl)piperidin-4-yl]phenol
• PubChem CID: 165106064
• Molecular Formula: C42H40N14O2
• Molecular Weight: 772.88 g/mol
• Exact Mass: 772.35
• IUPAC Name: 4-[1-(6-amino-9-pyridin-4-ylpurin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]phenol;4-[1-(6-amino-9-pyridin-4-ylpurin-2-yl)piperidin-4-yl]phenol
• SMILES: Nc1nc(N2CC=C(c3ccc(O)cc3)CC2)nc2c1ncn2-c1ccncc1.Nc1nc(N2CCC(c3ccc(O)cc3)CC2)nc2c1ncn2-c1ccncc1
• InChI: InChI=1S/C21H21N7O.C21H19N7O/c2*22-19-18-20(28(13-24-18)16-5-9-23-10-6-16)26-21(25-19)27-11-7-15(8-12-27)14-1-3-17(29)4-2-14/h1-6,9-10,13,15,29H,7-8,11-12H2,(H2,22,25,26);1-7,9-10,13,29H,8,11-12H2,(H2,22,25,26)
• InChIKey: ZDMMIKNFJFZGOU-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 211.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	772.88
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 4-[1-(6-amino-9-pyridin-4-ylpurin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]phenol;4-[1-(6-amino-9-pyridin-4-ylpurin-2-yl)piperidin-4-yl]phenol?

The IUPAC name of 4-[1-(6-amino-9-pyridin-4-ylpurin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]phenol;4-[1-(6-amino-9-pyridin-4-ylpurin-2-yl)piperidin-4-yl]phenol (CID 165106064) is 4-[1-(6-amino-9-pyridin-4-ylpurin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]phenol;4-[1-(6-amino-9-pyridin-4-ylpurin-2-yl)piperidin-4-yl]phenol.

What is the SMILES notation for 4-[1-(6-amino-9-pyridin-4-ylpurin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]phenol;4-[1-(6-amino-9-pyridin-4-ylpurin-2-yl)piperidin-4-yl]phenol?

The canonical SMILES for 4-[1-(6-amino-9-pyridin-4-ylpurin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]phenol;4-[1-(6-amino-9-pyridin-4-ylpurin-2-yl)piperidin-4-yl]phenol is Nc1nc(N2CC=C(c3ccc(O)cc3)CC2)nc2c1ncn2-c1ccncc1.Nc1nc(N2CCC(c3ccc(O)cc3)CC2)nc2c1ncn2-c1ccncc1.

What is the InChIKey of 4-[1-(6-amino-9-pyridin-4-ylpurin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]phenol;4-[1-(6-amino-9-pyridin-4-ylpurin-2-yl)piperidin-4-yl]phenol?

The InChIKey is ZDMMIKNFJFZGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O.C21H19N7O/c2*22-19-18-20(28(13-24-18)16-5-9-23-10-6-16)26-21(25-19)27-11-7-15(8-12-27)14-1-3-17(29)4-2-14/h1-6,9-10,13,15,29H,7-8,11-12H2,(H2,22,25,26);1-7,9-10,13,29H,8,11-12H2,(H2,22,25,26).

What are the key properties of 4-[1-(6-amino-9-pyridin-4-ylpurin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]phenol;4-[1-(6-amino-9-pyridin-4-ylpurin-2-yl)piperidin-4-yl]phenol?

4-[1-(6-amino-9-pyridin-4-ylpurin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]phenol;4-[1-(6-amino-9-pyridin-4-ylpurin-2-yl)piperidin-4-yl]phenol has a molecular weight of 772.88 g/mol, XLogP of 5.67, 6 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(6-amino-9-pyridin-4-ylpurin-2-yl)-3,6-dihydro-2H-pyridin-4-yl]phenol;4-[1-(6-amino-9-pyridin-4-ylpurin-2-yl)piperidin-4-yl]phenol is sourced from PubChem (CID 165106064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).