2-methyl-4-thiophen-2-yl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine

C21H20F3N7S — CID 42668393

IUPAC2-methyl-4-thiophen-2-yl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
SMILESCn1nc2nc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)nc(-c3cccs3)c2c1N
InChIInChI=1S/C21H20F3N7S/c1-29-18(25)16-17(15-6-3-11-32-15)26-20(27-19(16)28-29)31-9-7-30(8-10-31)14-5-2-4-13(12-14)21(22,23)24/h2-6,11-12H,7-10,25H2,1H3
InChIKeyYDHBSISWJVPHGT-UHFFFAOYSA-N
MW459.50 g/mol
LogP4.02
Rot. Bonds3

About 2-methyl-4-thiophen-2-yl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine

2-methyl-4-thiophen-2-yl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 42668393) has the molecular formula C21H20F3N7S and a molecular weight of 459.50 g/mol. Its IUPAC name is 2-methyl-4-thiophen-2-yl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name2-methyl-4-thiophen-2-yl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
PubChem CID42668393
Molecular FormulaC21H20F3N7S
Molecular Weight459.50 g/mol
Exact Mass459.15
IUPAC Name2-methyl-4-thiophen-2-yl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
SMILESCn1nc2nc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)nc(-c3cccs3)c2c1N
InChIInChI=1S/C21H20F3N7S/c1-29-18(25)16-17(15-6-3-11-32-15)26-20(27-19(16)28-29)31-9-7-30(8-10-31)14-5-2-4-13(12-14)21(22,23)24/h2-6,11-12H,7-10,25H2,1H3
InChIKeyYDHBSISWJVPHGT-UHFFFAOYSA-N
XLogP4.02
TPSA76.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-thiophen-2-yl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 2-methyl-4-thiophen-2-yl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine (CID 42668393) is 2-methyl-4-thiophen-2-yl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 2-methyl-4-thiophen-2-yl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 2-methyl-4-thiophen-2-yl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine is Cn1nc2nc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)nc(-c3cccs3)c2c1N.
What is the InChIKey of 2-methyl-4-thiophen-2-yl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is YDHBSISWJVPHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N7S/c1-29-18(25)16-17(15-6-3-11-32-15)26-20(27-19(16)28-29)31-9-7-30(8-10-31)14-5-2-4-13(12-14)21(22,23)24/h2-6,11-12H,7-10,25H2,1H3.
What are the key properties of 2-methyl-4-thiophen-2-yl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine?
2-methyl-4-thiophen-2-yl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 459.50 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-thiophen-2-yl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 42668393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).