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

C21H21F3N6O2 — CID 11496023

IUPAC1,3-dipropyl-8-[1-[(2,4,6-trifluorophenyl)methyl]pyrazol-4-yl]-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(Cc4c(F)cc(F)cc4F)c3)nc2n(CCC)c1=O
InChIInChI=1S/C21H21F3N6O2/c1-3-5-29-19-17(20(31)30(6-4-2)21(29)32)26-18(27-19)12-9-25-28(10-12)11-14-15(23)7-13(22)8-16(14)24/h7-10H,3-6,11H2,1-2H3,(H,26,27)
InChIKeyMNTBZWJTRUMJSU-UHFFFAOYSA-N
MW446.43 g/mol
LogP3.04
Rot. Bonds7

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

1,3-dipropyl-8-[1-[(2,4,6-trifluorophenyl)methyl]pyrazol-4-yl]-7H-purine-2,6-dione (PubChem CID 11496023) has the molecular formula C21H21F3N6O2 and a molecular weight of 446.43 g/mol. Its IUPAC name is 1,3-dipropyl-8-[1-[(2,4,6-trifluorophenyl)methyl]pyrazol-4-yl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-dipropyl-8-[1-[(2,4,6-trifluorophenyl)methyl]pyrazol-4-yl]-7H-purine-2,6-dione
PubChem CID11496023
Molecular FormulaC21H21F3N6O2
Molecular Weight446.43 g/mol
Exact Mass446.17
IUPAC Name1,3-dipropyl-8-[1-[(2,4,6-trifluorophenyl)methyl]pyrazol-4-yl]-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(Cc4c(F)cc(F)cc4F)c3)nc2n(CCC)c1=O
InChIInChI=1S/C21H21F3N6O2/c1-3-5-29-19-17(20(31)30(6-4-2)21(29)32)26-18(27-19)12-9-25-28(10-12)11-14-15(23)7-13(22)8-16(14)24/h7-10H,3-6,11H2,1-2H3,(H,26,27)
InChIKeyMNTBZWJTRUMJSU-UHFFFAOYSA-N
XLogP3.04
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-dipropyl-8-[1-[(2,4,6-trifluorophenyl)methyl]pyrazol-4-yl]-7H-purine-2,6-dione?
The IUPAC name of 1,3-dipropyl-8-[1-[(2,4,6-trifluorophenyl)methyl]pyrazol-4-yl]-7H-purine-2,6-dione (CID 11496023) is 1,3-dipropyl-8-[1-[(2,4,6-trifluorophenyl)methyl]pyrazol-4-yl]-7H-purine-2,6-dione.
What is the SMILES notation for 1,3-dipropyl-8-[1-[(2,4,6-trifluorophenyl)methyl]pyrazol-4-yl]-7H-purine-2,6-dione?
The canonical SMILES for 1,3-dipropyl-8-[1-[(2,4,6-trifluorophenyl)methyl]pyrazol-4-yl]-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3cnn(Cc4c(F)cc(F)cc4F)c3)nc2n(CCC)c1=O.
What is the InChIKey of 1,3-dipropyl-8-[1-[(2,4,6-trifluorophenyl)methyl]pyrazol-4-yl]-7H-purine-2,6-dione?
The InChIKey is MNTBZWJTRUMJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O2/c1-3-5-29-19-17(20(31)30(6-4-2)21(29)32)26-18(27-19)12-9-25-28(10-12)11-14-15(23)7-13(22)8-16(14)24/h7-10H,3-6,11H2,1-2H3,(H,26,27).
What are the key properties of 1,3-dipropyl-8-[1-[(2,4,6-trifluorophenyl)methyl]pyrazol-4-yl]-7H-purine-2,6-dione?
1,3-dipropyl-8-[1-[(2,4,6-trifluorophenyl)methyl]pyrazol-4-yl]-7H-purine-2,6-dione has a molecular weight of 446.43 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dipropyl-8-[1-[(2,4,6-trifluorophenyl)methyl]pyrazol-4-yl]-7H-purine-2,6-dione is sourced from PubChem (CID 11496023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).