6-N-(2-amino-2-phenylethyl)-1,3-dimethyl-4-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine

C22H22F3N7 — CID 155414646

IUPAC6-N-(2-amino-2-phenylethyl)-1,3-dimethyl-4-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCc1nn(C)c2nc(NCC(N)c3ccccc3)nc(Nc3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/C22H22F3N7/c1-13-18-19(28-16-10-8-15(9-11-16)22(23,24)25)29-21(30-20(18)32(2)31-13)27-12-17(26)14-6-4-3-5-7-14/h3-11,17H,12,26H2,1-2H3,(H2,27,28,29,30)
InChIKeyPKILHJDDDGGDQT-UHFFFAOYSA-N
MW441.46 g/mol
LogP4.55
Rot. Bonds6

About 6-N-(2-amino-2-phenylethyl)-1,3-dimethyl-4-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine

6-N-(2-amino-2-phenylethyl)-1,3-dimethyl-4-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 155414646) has the molecular formula C22H22F3N7 and a molecular weight of 441.46 g/mol. Its IUPAC name is 6-N-(2-amino-2-phenylethyl)-1,3-dimethyl-4-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(2-amino-2-phenylethyl)-1,3-dimethyl-4-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID155414646
Molecular FormulaC22H22F3N7
Molecular Weight441.46 g/mol
Exact Mass441.19
IUPAC Name6-N-(2-amino-2-phenylethyl)-1,3-dimethyl-4-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCc1nn(C)c2nc(NCC(N)c3ccccc3)nc(Nc3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/C22H22F3N7/c1-13-18-19(28-16-10-8-15(9-11-16)22(23,24)25)29-21(30-20(18)32(2)31-13)27-12-17(26)14-6-4-3-5-7-14/h3-11,17H,12,26H2,1-2H3,(H2,27,28,29,30)
InChIKeyPKILHJDDDGGDQT-UHFFFAOYSA-N
XLogP4.55
TPSA93.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-N-(2-amino-2-phenylethyl)-1,3-dimethyl-4-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine with MolForge

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Related Compounds

6-N-(2-amino-2-phenylethyl)-4-N-tert-butyl-1,3-dimethylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 155413675
6-N-(2-amino-2-phenylethyl)-4-N-[4-(dimethylamino)phenyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 155414227
6-N-[(2R)-2-amino-2-phenylethyl]-4-N-(3,3-difluoro-1-methylcyclobutyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 155414310
N'-(1-methyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-6-yl)-1-phenylethane-1,2-diamine
CID 155413689
6-N-(2-amino-2-phenylethyl)-4-N-[(2,4-difluorophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 155414644
6-N-[(2R)-2-amino-2-phenylethyl]-1-methyl-4-N-(1-methylcyclobutyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 155413642
6-N-[(2R)-2-amino-2-phenylethyl]-4-N-(4,4-difluorocyclohexyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 155428951
1,3-dimethyl-N-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 110434899
N'-(4,6-dimethoxypyrimidin-2-yl)-1-phenylethane-1,2-diamine
CID 115355310
3-benzyl-4-N-(4-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 68776202
1-phenyl-N'-pyrimidin-2-ylethane-1,2-diamine
CID 63120833
6-N-(2-phenoxyethyl)-9-phenyl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine
CID 117088420

Frequently Asked Questions

What is the IUPAC name of 6-N-(2-amino-2-phenylethyl)-1,3-dimethyl-4-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-(2-amino-2-phenylethyl)-1,3-dimethyl-4-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 155414646) is 6-N-(2-amino-2-phenylethyl)-1,3-dimethyl-4-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(2-amino-2-phenylethyl)-1,3-dimethyl-4-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(2-amino-2-phenylethyl)-1,3-dimethyl-4-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine is Cc1nn(C)c2nc(NCC(N)c3ccccc3)nc(Nc3ccc(C(F)(F)F)cc3)c12.
What is the InChIKey of 6-N-(2-amino-2-phenylethyl)-1,3-dimethyl-4-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is PKILHJDDDGGDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7/c1-13-18-19(28-16-10-8-15(9-11-16)22(23,24)25)29-21(30-20(18)32(2)31-13)27-12-17(26)14-6-4-3-5-7-14/h3-11,17H,12,26H2,1-2H3,(H2,27,28,29,30).
What are the key properties of 6-N-(2-amino-2-phenylethyl)-1,3-dimethyl-4-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine?
6-N-(2-amino-2-phenylethyl)-1,3-dimethyl-4-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 441.46 g/mol, XLogP of 4.55, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(2-amino-2-phenylethyl)-1,3-dimethyl-4-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 155414646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).