7-[(5-chloro-2-pyridinyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione

C23H22ClF2N5O4 — CID 144762272

About 7-[(5-chloro-2-pyridinyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione

7-[(5-chloro-2-pyridinyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione (PubChem CID 144762272) has the molecular formula C23H22ClF2N5O4 and a molecular weight of 505.91 g/mol. Its IUPAC name is 7-[(5-chloro-2-pyridinyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(5-chloro-2-pyridinyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
• PubChem CID: 144762272
• Molecular Formula: C23H22ClF2N5O4
• Molecular Weight: 505.91 g/mol
• Exact Mass: 505.13
• IUPAC Name: 7-[(5-chloro-2-pyridinyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
• SMILES: Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1ccc(C(C)(F)F)cc1)n2Cc1ccc(Cl)cn1
• InChI: InChI=1S/C23H22ClF2N5O4/c1-23(25,26)14-4-8-17(9-5-14)35-21-28-19-18(31(21)13-16-7-6-15(24)12-27-16)20(33)30(10-3-11-32)22(34)29(19)2/h4-9,12,32H,3,10-11,13H2,1-2H3
• InChIKey: UQZSQIFYNLEJOG-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 104.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.91
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[(5-chloro-2-pyridinyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?

The IUPAC name of 7-[(5-chloro-2-pyridinyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione (CID 144762272) is 7-[(5-chloro-2-pyridinyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione.

What is the SMILES notation for 7-[(5-chloro-2-pyridinyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?

The canonical SMILES for 7-[(5-chloro-2-pyridinyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione is Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1ccc(C(C)(F)F)cc1)n2Cc1ccc(Cl)cn1.

What is the InChIKey of 7-[(5-chloro-2-pyridinyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?

The InChIKey is UQZSQIFYNLEJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF2N5O4/c1-23(25,26)14-4-8-17(9-5-14)35-21-28-19-18(31(21)13-16-7-6-15(24)12-27-16)20(33)30(10-3-11-32)22(34)29(19)2/h4-9,12,32H,3,10-11,13H2,1-2H3.

What are the key properties of 7-[(5-chloro-2-pyridinyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?

7-[(5-chloro-2-pyridinyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione has a molecular weight of 505.91 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(5-chloro-2-pyridinyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 144762272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).