7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-8-(4-methoxyphenyl)-3,9-dimethyl-8H-purine-2,6-dione

C23H26ClN5O4 — CID 130445470

About 7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-8-(4-methoxyphenyl)-3,9-dimethyl-8H-purine-2,6-dione

7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-8-(4-methoxyphenyl)-3,9-dimethyl-8H-purine-2,6-dione (PubChem CID 130445470) has the molecular formula C23H26ClN5O4 and a molecular weight of 471.95 g/mol. Its IUPAC name is 7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-8-(4-methoxyphenyl)-3,9-dimethyl-8H-purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-8-(4-methoxyphenyl)-3,9-dimethyl-8H-purine-2,6-dione
• PubChem CID: 130445470
• Molecular Formula: C23H26ClN5O4
• Molecular Weight: 471.95 g/mol
• Exact Mass: 471.17
• IUPAC Name: 7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-8-(4-methoxyphenyl)-3,9-dimethyl-8H-purine-2,6-dione
• SMILES: COc1ccc(C2N(C)c3c(c(=O)n(CCCO)c(=O)n3C)N2Cc2ccc(Cl)cn2)cc1
• InChI: InChI=1S/C23H26ClN5O4/c1-26-20(15-5-9-18(33-3)10-6-15)29(14-17-8-7-16(24)13-25-17)19-21(26)27(2)23(32)28(22(19)31)11-4-12-30/h5-10,13,20,30H,4,11-12,14H2,1-3H3
• InChIKey: QWBRLVSQUGTXMU-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 92.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.95
LogP ≤ 5	2.14
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]-1-(3-hydroxypropyl)-8-(4-methoxyphenyl)-3,9-dimethyl-8H-purine-2,6-dione?

The IUPAC name of 7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-8-(4-methoxyphenyl)-3,9-dimethyl-8H-purine-2,6-dione (CID 130445470) is 7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-8-(4-methoxyphenyl)-3,9-dimethyl-8H-purine-2,6-dione.

What is the SMILES notation for 7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-8-(4-methoxyphenyl)-3,9-dimethyl-8H-purine-2,6-dione?

The canonical SMILES for 7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-8-(4-methoxyphenyl)-3,9-dimethyl-8H-purine-2,6-dione is COc1ccc(C2N(C)c3c(c(=O)n(CCCO)c(=O)n3C)N2Cc2ccc(Cl)cn2)cc1.

What is the InChIKey of 7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-8-(4-methoxyphenyl)-3,9-dimethyl-8H-purine-2,6-dione?

The InChIKey is QWBRLVSQUGTXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O4/c1-26-20(15-5-9-18(33-3)10-6-15)29(14-17-8-7-16(24)13-25-17)19-21(26)27(2)23(32)28(22(19)31)11-4-12-30/h5-10,13,20,30H,4,11-12,14H2,1-3H3.

What are the key properties of 7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-8-(4-methoxyphenyl)-3,9-dimethyl-8H-purine-2,6-dione?

7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-8-(4-methoxyphenyl)-3,9-dimethyl-8H-purine-2,6-dione has a molecular weight of 471.95 g/mol, XLogP of 2.14, 7 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]-1-(3-hydroxypropyl)-8-(4-methoxyphenyl)-3,9-dimethyl-8H-purine-2,6-dione is sourced from PubChem (CID 130445470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).