N-[(2,4-dimethoxyphenyl)methyl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

C15H14F3N5O2 — CID 178132467

IUPACN-[(2,4-dimethoxyphenyl)methyl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(CNc2ncnc3n[nH]c(C(F)(F)F)c23)c(OC)c1
InChIInChI=1S/C15H14F3N5O2/c1-24-9-4-3-8(10(5-9)25-2)6-19-13-11-12(15(16,17)18)22-23-14(11)21-7-20-13/h3-5,7H,6H2,1-2H3,(H2,19,20,21,22,23)
InChIKeyRCOKEWQEGQWDEM-UHFFFAOYSA-N
MW353.30 g/mol
LogP3.00
Rot. Bonds5

About N-[(2,4-dimethoxyphenyl)methyl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

N-[(2,4-dimethoxyphenyl)methyl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 178132467) has the molecular formula C15H14F3N5O2 and a molecular weight of 353.30 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID178132467
Molecular FormulaC15H14F3N5O2
Molecular Weight353.30 g/mol
Exact Mass353.11
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(CNc2ncnc3n[nH]c(C(F)(F)F)c23)c(OC)c1
InChIInChI=1S/C15H14F3N5O2/c1-24-9-4-3-8(10(5-9)25-2)6-19-13-11-12(15(16,17)18)22-23-14(11)21-7-20-13/h3-5,7H,6H2,1-2H3,(H2,19,20,21,22,23)
InChIKeyRCOKEWQEGQWDEM-UHFFFAOYSA-N
XLogP3.00
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 171091121
N-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2H-pyrazolo[4,3-c]pyridin-4-amine;ethane
CID 153349161
N-[(2,4-dimethoxyphenyl)methyl]-3-iodo-2H-pyrazolo[4,3-c]pyridin-4-amine;molecular hydrogen
CID 160683192
5-amino-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid
CID 139327511
N-[[4-methoxy-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63056447
6-bromo-N-[(2,4-dimethoxyphenyl)methyl]quinazolin-4-amine
CID 67085882
N-[(2,4-dimethoxyphenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 63184758
N-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-4-methoxypyridin-2-amine
CID 155166582
N-[(2,4-dimethoxyphenyl)methyl]-7-ethynylthieno[3,2-d]pyrimidin-4-amine
CID 165113737
N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxyaniline
CID 39427088
N-[(2,4-dimethoxyphenyl)methyl]-5-(3-methoxy-2,6-dimethylphenoxy)-7-[3-(methylamino)-1H-pyrazol-5-yl]pyrido[4,3-d]pyrimidin-4-amine
CID 177195648
5-(4-chlorophenyl)-N-[(2,4-dimethoxyphenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 46347959

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (CID 178132467) is N-[(2,4-dimethoxyphenyl)methyl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is COc1ccc(CNc2ncnc3n[nH]c(C(F)(F)F)c23)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is RCOKEWQEGQWDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N5O2/c1-24-9-4-3-8(10(5-9)25-2)6-19-13-11-12(15(16,17)18)22-23-14(11)21-7-20-13/h3-5,7H,6H2,1-2H3,(H2,19,20,21,22,23).
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
N-[(2,4-dimethoxyphenyl)methyl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 353.30 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 178132467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).