1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(1H-pyrazol-4-ylamino)purine-2,6-dione

C17H15Cl2N7O2 — CID 129269242

About 1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(1H-pyrazol-4-ylamino)purine-2,6-dione

1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(1H-pyrazol-4-ylamino)purine-2,6-dione (PubChem CID 129269242) has the molecular formula C17H15Cl2N7O2 and a molecular weight of 420.26 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(1H-pyrazol-4-ylamino)purine-2,6-dione.

Molecular Properties

• Compound Name: 1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(1H-pyrazol-4-ylamino)purine-2,6-dione
• PubChem CID: 129269242
• Molecular Formula: C17H15Cl2N7O2
• Molecular Weight: 420.26 g/mol
• Exact Mass: 419.07
• IUPAC Name: 1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(1H-pyrazol-4-ylamino)purine-2,6-dione
• SMILES: Cn1c(Nc2cn[nH]c2)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C
• InChI: InChI=1S/C17H15Cl2N7O2/c1-24-13-14(23-16(24)22-10-6-20-21-7-10)25(2)17(28)26(15(13)27)8-9-3-4-11(18)12(19)5-9/h3-7H,8H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: UMIXNJSIBQIAMX-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 102.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.26
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(1H-pyrazol-4-ylamino)purine-2,6-dione?

The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(1H-pyrazol-4-ylamino)purine-2,6-dione (CID 129269242) is 1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(1H-pyrazol-4-ylamino)purine-2,6-dione.

What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(1H-pyrazol-4-ylamino)purine-2,6-dione?

The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(1H-pyrazol-4-ylamino)purine-2,6-dione is Cn1c(Nc2cn[nH]c2)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C.

What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(1H-pyrazol-4-ylamino)purine-2,6-dione?

The InChIKey is UMIXNJSIBQIAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N7O2/c1-24-13-14(23-16(24)22-10-6-20-21-7-10)25(2)17(28)26(15(13)27)8-9-3-4-11(18)12(19)5-9/h3-7H,8H2,1-2H3,(H,20,21)(H,22,23).

What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(1H-pyrazol-4-ylamino)purine-2,6-dione?

1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(1H-pyrazol-4-ylamino)purine-2,6-dione has a molecular weight of 420.26 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-(1H-pyrazol-4-ylamino)purine-2,6-dione is sourced from PubChem (CID 129269242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).