8-[1-[(2-fluoro-3-methylphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione

C22H25FN6O2 — CID 11611580

IUPAC8-[1-[(2-fluoro-3-methylphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C)c4F)c3)nc2n(CCC)c1=O
InChIInChI=1S/C22H25FN6O2/c1-4-9-28-20-18(21(30)29(10-5-2)22(28)31)25-19(26-20)16-11-24-27(13-16)12-15-8-6-7-14(3)17(15)23/h6-8,11,13H,4-5,9-10,12H2,1-3H3,(H,25,26)
InChIKeyOPFGSHJNMXTVDA-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.07
Rot. Bonds7

About 8-[1-[(2-fluoro-3-methylphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione

8-[1-[(2-fluoro-3-methylphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 11611580) has the molecular formula C22H25FN6O2 and a molecular weight of 424.48 g/mol. Its IUPAC name is 8-[1-[(2-fluoro-3-methylphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[1-[(2-fluoro-3-methylphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID11611580
Molecular FormulaC22H25FN6O2
Molecular Weight424.48 g/mol
Exact Mass424.20
IUPAC Name8-[1-[(2-fluoro-3-methylphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C)c4F)c3)nc2n(CCC)c1=O
InChIInChI=1S/C22H25FN6O2/c1-4-9-28-20-18(21(30)29(10-5-2)22(28)31)25-19(26-20)16-11-24-27(13-16)12-15-8-6-7-14(3)17(15)23/h6-8,11,13H,4-5,9-10,12H2,1-3H3,(H,25,26)
InChIKeyOPFGSHJNMXTVDA-UHFFFAOYSA-N
XLogP3.07
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[1-[(2-fluoro-3-methylphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-[1-[(2-fluoro-3-methylphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione (CID 11611580) is 8-[1-[(2-fluoro-3-methylphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[1-[(2-fluoro-3-methylphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[1-[(2-fluoro-3-methylphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C)c4F)c3)nc2n(CCC)c1=O.
What is the InChIKey of 8-[1-[(2-fluoro-3-methylphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is OPFGSHJNMXTVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O2/c1-4-9-28-20-18(21(30)29(10-5-2)22(28)31)25-19(26-20)16-11-24-27(13-16)12-15-8-6-7-14(3)17(15)23/h6-8,11,13H,4-5,9-10,12H2,1-3H3,(H,25,26).
What are the key properties of 8-[1-[(2-fluoro-3-methylphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
8-[1-[(2-fluoro-3-methylphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 424.48 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[(2-fluoro-3-methylphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 11611580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).