2-(1-benzothiophen-3-ylmethyl)-5-methyl-3-pyridin-4-yl-7-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione

C22H16F3N5O2S — CID 58981102

IUPAC2-(1-benzothiophen-3-ylmethyl)-5-methyl-3-pyridin-4-yl-7-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione
SMILESCn1c(=O)c2c(-c3ccncc3)n(Cc3csc4ccccc34)nc2n(CC(F)(F)F)c1=O
InChIInChI=1S/C22H16F3N5O2S/c1-28-20(31)17-18(13-6-8-26-9-7-13)30(10-14-11-33-16-5-3-2-4-15(14)16)27-19(17)29(21(28)32)12-22(23,24)25/h2-9,11H,10,12H2,1H3
InChIKeyXABNJOMPNMTEQW-UHFFFAOYSA-N
MW471.46 g/mol
LogP3.78
Rot. Bonds4

About 2-(1-benzothiophen-3-ylmethyl)-5-methyl-3-pyridin-4-yl-7-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione

2-(1-benzothiophen-3-ylmethyl)-5-methyl-3-pyridin-4-yl-7-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione (PubChem CID 58981102) has the molecular formula C22H16F3N5O2S and a molecular weight of 471.46 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-ylmethyl)-5-methyl-3-pyridin-4-yl-7-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione.

Molecular Properties

Compound Name2-(1-benzothiophen-3-ylmethyl)-5-methyl-3-pyridin-4-yl-7-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione
PubChem CID58981102
Molecular FormulaC22H16F3N5O2S
Molecular Weight471.46 g/mol
Exact Mass471.10
IUPAC Name2-(1-benzothiophen-3-ylmethyl)-5-methyl-3-pyridin-4-yl-7-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione
SMILESCn1c(=O)c2c(-c3ccncc3)n(Cc3csc4ccccc34)nc2n(CC(F)(F)F)c1=O
InChIInChI=1S/C22H16F3N5O2S/c1-28-20(31)17-18(13-6-8-26-9-7-13)30(10-14-11-33-16-5-3-2-4-15(14)16)27-19(17)29(21(28)32)12-22(23,24)25/h2-9,11H,10,12H2,1H3
InChIKeyXABNJOMPNMTEQW-UHFFFAOYSA-N
XLogP3.78
TPSA74.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.46
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-ylmethyl)-5-methyl-3-pyridin-4-yl-7-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione?
The IUPAC name of 2-(1-benzothiophen-3-ylmethyl)-5-methyl-3-pyridin-4-yl-7-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione (CID 58981102) is 2-(1-benzothiophen-3-ylmethyl)-5-methyl-3-pyridin-4-yl-7-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione.
What is the SMILES notation for 2-(1-benzothiophen-3-ylmethyl)-5-methyl-3-pyridin-4-yl-7-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione?
The canonical SMILES for 2-(1-benzothiophen-3-ylmethyl)-5-methyl-3-pyridin-4-yl-7-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione is Cn1c(=O)c2c(-c3ccncc3)n(Cc3csc4ccccc34)nc2n(CC(F)(F)F)c1=O.
What is the InChIKey of 2-(1-benzothiophen-3-ylmethyl)-5-methyl-3-pyridin-4-yl-7-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione?
The InChIKey is XABNJOMPNMTEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O2S/c1-28-20(31)17-18(13-6-8-26-9-7-13)30(10-14-11-33-16-5-3-2-4-15(14)16)27-19(17)29(21(28)32)12-22(23,24)25/h2-9,11H,10,12H2,1H3.
What are the key properties of 2-(1-benzothiophen-3-ylmethyl)-5-methyl-3-pyridin-4-yl-7-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione?
2-(1-benzothiophen-3-ylmethyl)-5-methyl-3-pyridin-4-yl-7-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione has a molecular weight of 471.46 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-ylmethyl)-5-methyl-3-pyridin-4-yl-7-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 58981102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).