4-phenyl-6-N-(2-pyridin-2-ylethyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine

C25H20F3N7 — CID 42807889

IUPAC4-phenyl-6-N-(2-pyridin-2-ylethyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESNc1c2c(-c3ccccc3)nc(NCCc3ccccn3)nc2nn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H20F3N7/c26-25(27,28)17-9-11-19(12-10-17)35-22(29)20-21(16-6-2-1-3-7-16)32-24(33-23(20)34-35)31-15-13-18-8-4-5-14-30-18/h1-12,14H,13,15,29H2,(H,31,33,34)
InChIKeySMHHQHHACOFRBQ-UHFFFAOYSA-N
MW475.48 g/mol
LogP5.13
Rot. Bonds6

About 4-phenyl-6-N-(2-pyridin-2-ylethyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine

4-phenyl-6-N-(2-pyridin-2-ylethyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 42807889) has the molecular formula C25H20F3N7 and a molecular weight of 475.48 g/mol. Its IUPAC name is 4-phenyl-6-N-(2-pyridin-2-ylethyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name4-phenyl-6-N-(2-pyridin-2-ylethyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID42807889
Molecular FormulaC25H20F3N7
Molecular Weight475.48 g/mol
Exact Mass475.17
IUPAC Name4-phenyl-6-N-(2-pyridin-2-ylethyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESNc1c2c(-c3ccccc3)nc(NCCc3ccccn3)nc2nn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H20F3N7/c26-25(27,28)17-9-11-19(12-10-17)35-22(29)20-21(16-6-2-1-3-7-16)32-24(33-23(20)34-35)31-15-13-18-8-4-5-14-30-18/h1-12,14H,13,15,29H2,(H,31,33,34)
InChIKeySMHHQHHACOFRBQ-UHFFFAOYSA-N
XLogP5.13
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.48
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-chlorophenyl)-4-(4-methoxyphenyl)-6-N-(2-pyridin-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42807784
4-phenyl-2-(4-propan-2-ylphenyl)-6-N-(pyridin-2-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42667746
4-(3-fluorophenyl)-2-(4-fluorophenyl)-6-N-(pyridin-2-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668860
6-N-benzyl-2,4-bis(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42807953
4-(2-chlorophenyl)-2-methyl-6-N-(2-pyridin-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42807916
4-(4-chlorophenyl)-2-(3-methylphenyl)-6-N-(pyridin-2-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42808034
4-(3-fluorophenyl)-2-(4-fluorophenyl)-6-N-(2-thiophen-2-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668863
6-N-[2-(dimethylamino)ethyl]-2,4-bis(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42667574
4-(4-chlorophenyl)-6-N-(2-morpholin-4-ylethyl)-2-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668004
2-methyl-6-N-(pyridin-3-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668322
2-(4-chlorophenyl)-4-(4-fluorophenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42807941
6-N-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)pyridine-2,6-diamine
CID 102717234

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-6-N-(2-pyridin-2-ylethyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 4-phenyl-6-N-(2-pyridin-2-ylethyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 42807889) is 4-phenyl-6-N-(2-pyridin-2-ylethyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 4-phenyl-6-N-(2-pyridin-2-ylethyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 4-phenyl-6-N-(2-pyridin-2-ylethyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine is Nc1c2c(-c3ccccc3)nc(NCCc3ccccn3)nc2nn1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-phenyl-6-N-(2-pyridin-2-ylethyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is SMHHQHHACOFRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N7/c26-25(27,28)17-9-11-19(12-10-17)35-22(29)20-21(16-6-2-1-3-7-16)32-24(33-23(20)34-35)31-15-13-18-8-4-5-14-30-18/h1-12,14H,13,15,29H2,(H,31,33,34).
What are the key properties of 4-phenyl-6-N-(2-pyridin-2-ylethyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine?
4-phenyl-6-N-(2-pyridin-2-ylethyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 475.48 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-6-N-(2-pyridin-2-ylethyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 42807889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).