2-(2,6-difluorophenyl)-4-[4-[2-hydroxy-2-(piperidin-3-ylamino)ethyl]anilino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-ol

C25H28F2N6O2 — CID 123271924

About 2-(2,6-difluorophenyl)-4-[4-[2-hydroxy-2-(piperidin-3-ylamino)ethyl]anilino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-ol

2-(2,6-difluorophenyl)-4-[4-[2-hydroxy-2-(piperidin-3-ylamino)ethyl]anilino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-ol (PubChem CID 123271924) has the molecular formula C25H28F2N6O2 and a molecular weight of 482.54 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-[4-[2-hydroxy-2-(piperidin-3-ylamino)ethyl]anilino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-ol.

Molecular Properties

• Compound Name: 2-(2,6-difluorophenyl)-4-[4-[2-hydroxy-2-(piperidin-3-ylamino)ethyl]anilino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-ol
• PubChem CID: 123271924
• Molecular Formula: C25H28F2N6O2
• Molecular Weight: 482.54 g/mol
• Exact Mass: 482.22
• IUPAC Name: 2-(2,6-difluorophenyl)-4-[4-[2-hydroxy-2-(piperidin-3-ylamino)ethyl]anilino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-ol
• SMILES: OC(Cc1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(O)NC3)cc1)NC1CCCNC1
• InChI: InChI=1S/C25H28F2N6O2/c26-17-4-1-5-18(27)21(17)23-32-19-13-29-25(35)22(19)24(33-23)31-15-8-6-14(7-9-15)11-20(34)30-16-3-2-10-28-12-16/h1,4-9,16,20,25,28-30,34-35H,2-3,10-13H2,(H,31,32,33)
• InChIKey: RYPPOZDRYSGAOT-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 114.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.54
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4-[4-[2-hydroxy-2-(piperidin-3-ylamino)ethyl]anilino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-ol?

The IUPAC name of 2-(2,6-difluorophenyl)-4-[4-[2-hydroxy-2-(piperidin-3-ylamino)ethyl]anilino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-ol (CID 123271924) is 2-(2,6-difluorophenyl)-4-[4-[2-hydroxy-2-(piperidin-3-ylamino)ethyl]anilino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-ol.

What is the SMILES notation for 2-(2,6-difluorophenyl)-4-[4-[2-hydroxy-2-(piperidin-3-ylamino)ethyl]anilino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-ol?

The canonical SMILES for 2-(2,6-difluorophenyl)-4-[4-[2-hydroxy-2-(piperidin-3-ylamino)ethyl]anilino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-ol is OC(Cc1ccc(Nc2nc(-c3c(F)cccc3F)nc3c2C(O)NC3)cc1)NC1CCCNC1.

What is the InChIKey of 2-(2,6-difluorophenyl)-4-[4-[2-hydroxy-2-(piperidin-3-ylamino)ethyl]anilino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-ol?

The InChIKey is RYPPOZDRYSGAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N6O2/c26-17-4-1-5-18(27)21(17)23-32-19-13-29-25(35)22(19)24(33-23)31-15-8-6-14(7-9-15)11-20(34)30-16-3-2-10-28-12-16/h1,4-9,16,20,25,28-30,34-35H,2-3,10-13H2,(H,31,32,33).

What are the key properties of 2-(2,6-difluorophenyl)-4-[4-[2-hydroxy-2-(piperidin-3-ylamino)ethyl]anilino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-ol?

2-(2,6-difluorophenyl)-4-[4-[2-hydroxy-2-(piperidin-3-ylamino)ethyl]anilino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-ol has a molecular weight of 482.54 g/mol, XLogP of 2.46, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-difluorophenyl)-4-[4-[2-hydroxy-2-(piperidin-3-ylamino)ethyl]anilino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-ol is sourced from PubChem (CID 123271924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).