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

C27H34F3N7O2 — CID 143868257

IUPAC8-[1-[(1-methylpyrrolidin-3-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;trifluoromethylbenzene
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(CC4CCN(C)C4)c3)nc2n(CCC)c1=O.FC(F)(F)c1ccccc1
InChIInChI=1S/C20H29N7O2.C7H5F3/c1-4-7-26-18-16(19(28)27(8-5-2)20(26)29)22-17(23-18)15-10-21-25(13-15)12-14-6-9-24(3)11-14;8-7(9,10)6-4-2-1-3-5-6/h10,13-14H,4-9,11-12H2,1-3H3,(H,22,23);1-5H
InChIKeyNLNAQIRYQJLZIN-UHFFFAOYSA-N
MW545.61 g/mol
LogP4.23
Rot. Bonds7

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

8-[1-[(1-methylpyrrolidin-3-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;trifluoromethylbenzene (PubChem CID 143868257) has the molecular formula C27H34F3N7O2 and a molecular weight of 545.61 g/mol. Its IUPAC name is 8-[1-[(1-methylpyrrolidin-3-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;trifluoromethylbenzene.

Molecular Properties

Compound Name8-[1-[(1-methylpyrrolidin-3-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;trifluoromethylbenzene
PubChem CID143868257
Molecular FormulaC27H34F3N7O2
Molecular Weight545.61 g/mol
Exact Mass545.27
IUPAC Name8-[1-[(1-methylpyrrolidin-3-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;trifluoromethylbenzene
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(CC4CCN(C)C4)c3)nc2n(CCC)c1=O.FC(F)(F)c1ccccc1
InChIInChI=1S/C20H29N7O2.C7H5F3/c1-4-7-26-18-16(19(28)27(8-5-2)20(26)29)22-17(23-18)15-10-21-25(13-15)12-14-6-9-24(3)11-14;8-7(9,10)6-4-2-1-3-5-6/h10,13-14H,4-9,11-12H2,1-3H3,(H,22,23);1-5H
InChIKeyNLNAQIRYQJLZIN-UHFFFAOYSA-N
XLogP4.23
TPSA93.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.61
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-[1-[(1-methylpyrrolidin-3-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;trifluoromethylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[1-[(1-methylpyrrolidin-3-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;trifluoromethylbenzene?
The IUPAC name of 8-[1-[(1-methylpyrrolidin-3-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;trifluoromethylbenzene (CID 143868257) is 8-[1-[(1-methylpyrrolidin-3-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;trifluoromethylbenzene.
What is the SMILES notation for 8-[1-[(1-methylpyrrolidin-3-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;trifluoromethylbenzene?
The canonical SMILES for 8-[1-[(1-methylpyrrolidin-3-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;trifluoromethylbenzene is CCCn1c(=O)c2[nH]c(-c3cnn(CC4CCN(C)C4)c3)nc2n(CCC)c1=O.FC(F)(F)c1ccccc1.
What is the InChIKey of 8-[1-[(1-methylpyrrolidin-3-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;trifluoromethylbenzene?
The InChIKey is NLNAQIRYQJLZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7O2.C7H5F3/c1-4-7-26-18-16(19(28)27(8-5-2)20(26)29)22-17(23-18)15-10-21-25(13-15)12-14-6-9-24(3)11-14;8-7(9,10)6-4-2-1-3-5-6/h10,13-14H,4-9,11-12H2,1-3H3,(H,22,23);1-5H.
What are the key properties of 8-[1-[(1-methylpyrrolidin-3-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;trifluoromethylbenzene?
8-[1-[(1-methylpyrrolidin-3-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;trifluoromethylbenzene has a molecular weight of 545.61 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[(1-methylpyrrolidin-3-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;trifluoromethylbenzene is sourced from PubChem (CID 143868257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).