N-(3-chloro-4-methoxyphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-amine

C18H12ClF3N6O — CID 171351287

IUPACN-(3-chloro-4-methoxyphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(Nc2ncnc3c2cnn3-c2ccc(C(F)(F)F)cn2)cc1Cl
InChIInChI=1S/C18H12ClF3N6O/c1-29-14-4-3-11(6-13(14)19)27-16-12-8-26-28(17(12)25-9-24-16)15-5-2-10(7-23-15)18(20,21)22/h2-9H,1H3,(H,24,25,27)
InChIKeyQLGBZVRAWRDFLU-UHFFFAOYSA-N
MW420.78 g/mol
LogP4.63
Rot. Bonds4

About N-(3-chloro-4-methoxyphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-amine

N-(3-chloro-4-methoxyphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 171351287) has the molecular formula C18H12ClF3N6O and a molecular weight of 420.78 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID171351287
Molecular FormulaC18H12ClF3N6O
Molecular Weight420.78 g/mol
Exact Mass420.07
IUPAC NameN-(3-chloro-4-methoxyphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(Nc2ncnc3c2cnn3-c2ccc(C(F)(F)F)cn2)cc1Cl
InChIInChI=1S/C18H12ClF3N6O/c1-29-14-4-3-11(6-13(14)19)27-16-12-8-26-28(17(12)25-9-24-16)15-5-2-10(7-23-15)18(20,21)22/h2-9H,1H3,(H,24,25,27)
InChIKeyQLGBZVRAWRDFLU-UHFFFAOYSA-N
XLogP4.63
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.78
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 171351287) is N-(3-chloro-4-methoxyphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-amine is COc1ccc(Nc2ncnc3c2cnn3-c2ccc(C(F)(F)F)cn2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is QLGBZVRAWRDFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N6O/c1-29-14-4-3-11(6-13(14)19)27-16-12-8-26-28(17(12)25-9-24-16)15-5-2-10(7-23-15)18(20,21)22/h2-9H,1H3,(H,24,25,27).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-amine?
N-(3-chloro-4-methoxyphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 420.78 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 171351287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).