N-[2-chloro-4-(trifluoromethyl)phenyl]-7-[2-(dimethylamino)phenyl]-N-ethyl-1H-pyrazolo[4,5-d]pyrimidin-5-amine

C22H20ClF3N6 — CID 68912182

IUPACN-[2-chloro-4-(trifluoromethyl)phenyl]-7-[2-(dimethylamino)phenyl]-N-ethyl-1H-pyrazolo[4,5-d]pyrimidin-5-amine
SMILESCCN(c1nc(-c2ccccc2N(C)C)c2[nH]ncc2n1)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C22H20ClF3N6/c1-4-32(18-10-9-13(11-15(18)23)22(24,25)26)21-28-16-12-27-30-20(16)19(29-21)14-7-5-6-8-17(14)31(2)3/h5-12H,4H2,1-3H3,(H,27,30)
InChIKeyFJXYUSCSBHICAT-UHFFFAOYSA-N
MW460.89 g/mol
LogP5.92
Rot. Bonds5

About N-[2-chloro-4-(trifluoromethyl)phenyl]-7-[2-(dimethylamino)phenyl]-N-ethyl-1H-pyrazolo[4,5-d]pyrimidin-5-amine

N-[2-chloro-4-(trifluoromethyl)phenyl]-7-[2-(dimethylamino)phenyl]-N-ethyl-1H-pyrazolo[4,5-d]pyrimidin-5-amine (PubChem CID 68912182) has the molecular formula C22H20ClF3N6 and a molecular weight of 460.89 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-7-[2-(dimethylamino)phenyl]-N-ethyl-1H-pyrazolo[4,5-d]pyrimidin-5-amine.

Molecular Properties

Compound NameN-[2-chloro-4-(trifluoromethyl)phenyl]-7-[2-(dimethylamino)phenyl]-N-ethyl-1H-pyrazolo[4,5-d]pyrimidin-5-amine
PubChem CID68912182
Molecular FormulaC22H20ClF3N6
Molecular Weight460.89 g/mol
Exact Mass460.14
IUPAC NameN-[2-chloro-4-(trifluoromethyl)phenyl]-7-[2-(dimethylamino)phenyl]-N-ethyl-1H-pyrazolo[4,5-d]pyrimidin-5-amine
SMILESCCN(c1nc(-c2ccccc2N(C)C)c2[nH]ncc2n1)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C22H20ClF3N6/c1-4-32(18-10-9-13(11-15(18)23)22(24,25)26)21-28-16-12-27-30-20(16)19(29-21)14-7-5-6-8-17(14)31(2)3/h5-12H,4H2,1-3H3,(H,27,30)
InChIKeyFJXYUSCSBHICAT-UHFFFAOYSA-N
XLogP5.92
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.89
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-7-[2-(dimethylamino)phenyl]-N-ethyl-1H-pyrazolo[4,5-d]pyrimidin-5-amine?
The IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-7-[2-(dimethylamino)phenyl]-N-ethyl-1H-pyrazolo[4,5-d]pyrimidin-5-amine (CID 68912182) is N-[2-chloro-4-(trifluoromethyl)phenyl]-7-[2-(dimethylamino)phenyl]-N-ethyl-1H-pyrazolo[4,5-d]pyrimidin-5-amine.
What is the SMILES notation for N-[2-chloro-4-(trifluoromethyl)phenyl]-7-[2-(dimethylamino)phenyl]-N-ethyl-1H-pyrazolo[4,5-d]pyrimidin-5-amine?
The canonical SMILES for N-[2-chloro-4-(trifluoromethyl)phenyl]-7-[2-(dimethylamino)phenyl]-N-ethyl-1H-pyrazolo[4,5-d]pyrimidin-5-amine is CCN(c1nc(-c2ccccc2N(C)C)c2[nH]ncc2n1)c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]-7-[2-(dimethylamino)phenyl]-N-ethyl-1H-pyrazolo[4,5-d]pyrimidin-5-amine?
The InChIKey is FJXYUSCSBHICAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N6/c1-4-32(18-10-9-13(11-15(18)23)22(24,25)26)21-28-16-12-27-30-20(16)19(29-21)14-7-5-6-8-17(14)31(2)3/h5-12H,4H2,1-3H3,(H,27,30).
What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-7-[2-(dimethylamino)phenyl]-N-ethyl-1H-pyrazolo[4,5-d]pyrimidin-5-amine?
N-[2-chloro-4-(trifluoromethyl)phenyl]-7-[2-(dimethylamino)phenyl]-N-ethyl-1H-pyrazolo[4,5-d]pyrimidin-5-amine has a molecular weight of 460.89 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-(trifluoromethyl)phenyl]-7-[2-(dimethylamino)phenyl]-N-ethyl-1H-pyrazolo[4,5-d]pyrimidin-5-amine is sourced from PubChem (CID 68912182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).