N,1-dimethyl-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine

C18H16F3N7 — CID 90005948

IUPACN,1-dimethyl-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCNc1ncnc2c1c(-c1cnn(C)c1-c1ccc(C(F)(F)F)cc1)nn2C
InChIInChI=1S/C18H16F3N7/c1-22-16-13-14(26-28(3)17(13)24-9-23-16)12-8-25-27(2)15(12)10-4-6-11(7-5-10)18(19,20)21/h4-9H,1-3H3,(H,22,23,24)
InChIKeyRCPKOFJPUJIKJL-UHFFFAOYSA-N
MW387.37 g/mol
LogP3.49
Rot. Bonds3

About N,1-dimethyl-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine

N,1-dimethyl-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 90005948) has the molecular formula C18H16F3N7 and a molecular weight of 387.37 g/mol. Its IUPAC name is N,1-dimethyl-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN,1-dimethyl-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID90005948
Molecular FormulaC18H16F3N7
Molecular Weight387.37 g/mol
Exact Mass387.14
IUPAC NameN,1-dimethyl-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCNc1ncnc2c1c(-c1cnn(C)c1-c1ccc(C(F)(F)F)cc1)nn2C
InChIInChI=1S/C18H16F3N7/c1-22-16-13-14(26-28(3)17(13)24-9-23-16)12-8-25-27(2)15(12)10-4-6-11(7-5-10)18(19,20)21/h4-9H,1-3H3,(H,22,23,24)
InChIKeyRCPKOFJPUJIKJL-UHFFFAOYSA-N
XLogP3.49
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,1-dimethyl-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N,1-dimethyl-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 90005948) is N,1-dimethyl-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N,1-dimethyl-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N,1-dimethyl-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine is CNc1ncnc2c1c(-c1cnn(C)c1-c1ccc(C(F)(F)F)cc1)nn2C.
What is the InChIKey of N,1-dimethyl-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is RCPKOFJPUJIKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N7/c1-22-16-13-14(26-28(3)17(13)24-9-23-16)12-8-25-27(2)15(12)10-4-6-11(7-5-10)18(19,20)21/h4-9H,1-3H3,(H,22,23,24).
What are the key properties of N,1-dimethyl-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
N,1-dimethyl-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 387.37 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-dimethyl-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 90005948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).