8-[1-[(2-chloro-5-fluorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione

C21H22ClFN6O2 — CID 11662264

IUPAC8-[1-[(2-chloro-5-fluorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(Cc4cc(F)ccc4Cl)c3)nc2n(CCC)c1=O
InChIInChI=1S/C21H22ClFN6O2/c1-3-7-28-19-17(20(30)29(8-4-2)21(28)31)25-18(26-19)14-10-24-27(12-14)11-13-9-15(23)5-6-16(13)22/h5-6,9-10,12H,3-4,7-8,11H2,1-2H3,(H,25,26)
InChIKeyWDUVTIAQCMXHFJ-UHFFFAOYSA-N
MW444.90 g/mol
LogP3.41
Rot. Bonds7

About 8-[1-[(2-chloro-5-fluorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione

8-[1-[(2-chloro-5-fluorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 11662264) has the molecular formula C21H22ClFN6O2 and a molecular weight of 444.90 g/mol. Its IUPAC name is 8-[1-[(2-chloro-5-fluorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[1-[(2-chloro-5-fluorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID11662264
Molecular FormulaC21H22ClFN6O2
Molecular Weight444.90 g/mol
Exact Mass444.15
IUPAC Name8-[1-[(2-chloro-5-fluorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(Cc4cc(F)ccc4Cl)c3)nc2n(CCC)c1=O
InChIInChI=1S/C21H22ClFN6O2/c1-3-7-28-19-17(20(30)29(8-4-2)21(28)31)25-18(26-19)14-10-24-27(12-14)11-13-9-15(23)5-6-16(13)22/h5-6,9-10,12H,3-4,7-8,11H2,1-2H3,(H,25,26)
InChIKeyWDUVTIAQCMXHFJ-UHFFFAOYSA-N
XLogP3.41
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.90
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[1-[(2-chloro-5-fluorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-[1-[(2-chloro-5-fluorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione (CID 11662264) is 8-[1-[(2-chloro-5-fluorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[1-[(2-chloro-5-fluorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[1-[(2-chloro-5-fluorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cc(F)ccc4Cl)c3)nc2n(CCC)c1=O.
What is the InChIKey of 8-[1-[(2-chloro-5-fluorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is WDUVTIAQCMXHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN6O2/c1-3-7-28-19-17(20(30)29(8-4-2)21(28)31)25-18(26-19)14-10-24-27(12-14)11-13-9-15(23)5-6-16(13)22/h5-6,9-10,12H,3-4,7-8,11H2,1-2H3,(H,25,26).
What are the key properties of 8-[1-[(2-chloro-5-fluorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
8-[1-[(2-chloro-5-fluorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 444.90 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[(2-chloro-5-fluorophenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 11662264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).