N-[2-chloro-5-(trifluoromethyl)phenyl]-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine

C17H16ClF3N6 — CID 91755812

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESFC(F)(F)c1ccc(Cl)c(Nc2ncnc3c2cnn3C2CCNCC2)c1
InChIInChI=1S/C17H16ClF3N6/c18-13-2-1-10(17(19,20)21)7-14(13)26-15-12-8-25-27(16(12)24-9-23-15)11-3-5-22-6-4-11/h1-2,7-9,11,22H,3-6H2,(H,23,24,26)
InChIKeyJEYHBNOJWUWPQB-UHFFFAOYSA-N
MW396.80 g/mol
LogP4.17
Rot. Bonds3

About N-[2-chloro-5-(trifluoromethyl)phenyl]-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine

N-[2-chloro-5-(trifluoromethyl)phenyl]-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 91755812) has the molecular formula C17H16ClF3N6 and a molecular weight of 396.80 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID91755812
Molecular FormulaC17H16ClF3N6
Molecular Weight396.80 g/mol
Exact Mass396.11
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESFC(F)(F)c1ccc(Cl)c(Nc2ncnc3c2cnn3C2CCNCC2)c1
InChIInChI=1S/C17H16ClF3N6/c18-13-2-1-10(17(19,20)21)7-14(13)26-15-12-8-25-27(16(12)24-9-23-15)11-3-5-22-6-4-11/h1-2,7-9,11,22H,3-6H2,(H,23,24,26)
InChIKeyJEYHBNOJWUWPQB-UHFFFAOYSA-N
XLogP4.17
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.80
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2,5-bis(trifluoromethyl)phenyl]-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 91756003
N-(2,3-difluorophenyl)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 91755669
N-(3-methylphenyl)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 91756034
N-(3-iodophenyl)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 91755831
N-[(2,6-difluorophenyl)methyl]-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 91756043
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(4-methylpiperidin-1-yl)pyrimidine-4,5-diamine
CID 22541164
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(4-fluorophenyl)pyrimidine-4,5,6-triamine
CID 22541228
6-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-ethylpyrimidin-4-amine
CID 63735092
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(2-methylpiperidin-1-yl)pyrimidine-4,5-diamine
CID 22541163
6-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-N-propan-2-ylpyrimidine-4,5,6-triamine
CID 22541138
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-pyridin-4-ylpyrimidine-4,5,6-triamine
CID 22541112
6-N-(4-bromophenyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22541226

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine (CID 91755812) is N-[2-chloro-5-(trifluoromethyl)phenyl]-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine is FC(F)(F)c1ccc(Cl)c(Nc2ncnc3c2cnn3C2CCNCC2)c1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is JEYHBNOJWUWPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N6/c18-13-2-1-10(17(19,20)21)7-14(13)26-15-12-8-25-27(16(12)24-9-23-15)11-3-5-22-6-4-11/h1-2,7-9,11,22H,3-6H2,(H,23,24,26).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine?
N-[2-chloro-5-(trifluoromethyl)phenyl]-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 396.80 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 91755812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).