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

C17H10ClF3N6 — CID 58949655

IUPAC1-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESFC(F)(F)c1ccc(Nc2ncnc3c2cnn3-c2ncccc2Cl)cc1
InChIInChI=1S/C17H10ClF3N6/c18-13-2-1-7-22-16(13)27-15-12(8-25-27)14(23-9-24-15)26-11-5-3-10(4-6-11)17(19,20)21/h1-9H,(H,23,24,26)
InChIKeyQODCDNINPNOJNL-UHFFFAOYSA-N
MW390.76 g/mol
LogP4.63
Rot. Bonds3

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

1-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 58949655) has the molecular formula C17H10ClF3N6 and a molecular weight of 390.76 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID58949655
Molecular FormulaC17H10ClF3N6
Molecular Weight390.76 g/mol
Exact Mass390.06
IUPAC Name1-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESFC(F)(F)c1ccc(Nc2ncnc3c2cnn3-c2ncccc2Cl)cc1
InChIInChI=1S/C17H10ClF3N6/c18-13-2-1-7-22-16(13)27-15-12(8-25-27)14(23-9-24-15)26-11-5-3-10(4-6-11)17(19,20)21/h1-9H,(H,23,24,26)
InChIKeyQODCDNINPNOJNL-UHFFFAOYSA-N
XLogP4.63
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.76
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 58949655) is 1-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is FC(F)(F)c1ccc(Nc2ncnc3c2cnn3-c2ncccc2Cl)cc1.
What is the InChIKey of 1-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is QODCDNINPNOJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF3N6/c18-13-2-1-7-22-16(13)27-15-12(8-25-27)14(23-9-24-15)26-11-5-3-10(4-6-11)17(19,20)21/h1-9H,(H,23,24,26).
What are the key properties of 1-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 390.76 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 58949655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).