4-N-[2-(4-fluorophenyl)ethyl]-1-methyl-6-N-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine

C22H23FN6 — CID 166397978

IUPAC4-N-[2-(4-fluorophenyl)ethyl]-1-methyl-6-N-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCc1ccc(CNc2nc(NCCc3ccc(F)cc3)c3cnn(C)c3n2)cc1
InChIInChI=1S/C22H23FN6/c1-15-3-5-17(6-4-15)13-25-22-27-20(19-14-26-29(2)21(19)28-22)24-12-11-16-7-9-18(23)10-8-16/h3-10,14H,11-13H2,1-2H3,(H2,24,25,27,28)
InChIKeyAKOXJTGAGRFXGW-UHFFFAOYSA-N
MW390.47 g/mol
LogP4.08
Rot. Bonds7

About 4-N-[2-(4-fluorophenyl)ethyl]-1-methyl-6-N-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine

4-N-[2-(4-fluorophenyl)ethyl]-1-methyl-6-N-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 166397978) has the molecular formula C22H23FN6 and a molecular weight of 390.47 g/mol. Its IUPAC name is 4-N-[2-(4-fluorophenyl)ethyl]-1-methyl-6-N-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[2-(4-fluorophenyl)ethyl]-1-methyl-6-N-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID166397978
Molecular FormulaC22H23FN6
Molecular Weight390.47 g/mol
Exact Mass390.20
IUPAC Name4-N-[2-(4-fluorophenyl)ethyl]-1-methyl-6-N-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCc1ccc(CNc2nc(NCCc3ccc(F)cc3)c3cnn(C)c3n2)cc1
InChIInChI=1S/C22H23FN6/c1-15-3-5-17(6-4-15)13-25-22-27-20(19-14-26-29(2)21(19)28-22)24-12-11-16-7-9-18(23)10-8-16/h3-10,14H,11-13H2,1-2H3,(H2,24,25,27,28)
InChIKeyAKOXJTGAGRFXGW-UHFFFAOYSA-N
XLogP4.08
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-benzyl-1-methyl-6-N-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 7216335
6-N-[2-[ethyl(propyl)amino]ethyl]-1-methyl-4-N-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 143765775
1-methyl-N-[(4-methylphenyl)methyl]-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 56892081
6-N,6-N,1-trimethyl-4-N-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine;hydrochloride
CID 146059619
1-methyl-N-[(4-methylphenyl)methyl]-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-6-amine
CID 7216392
3-[[4-[(4-iodophenyl)methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol
CID 71030668
4-N-[(4-methoxyphenyl)methyl]-6-N,1-dimethylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 50795340
6-N-(2-aminoethyl)-4-N-[(2,4-difluorophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 155414497
2-[[1-methyl-4-[(3-methylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol
CID 50795443
4-N-benzyl-6-N-(3-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 8547337
4-N-benzyl-6-N-(2,4-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 8547026
3-[[1-methyl-4-[(3-methylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol
CID 46345420

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(4-fluorophenyl)ethyl]-1-methyl-6-N-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[2-(4-fluorophenyl)ethyl]-1-methyl-6-N-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 166397978) is 4-N-[2-(4-fluorophenyl)ethyl]-1-methyl-6-N-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[2-(4-fluorophenyl)ethyl]-1-methyl-6-N-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[2-(4-fluorophenyl)ethyl]-1-methyl-6-N-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine is Cc1ccc(CNc2nc(NCCc3ccc(F)cc3)c3cnn(C)c3n2)cc1.
What is the InChIKey of 4-N-[2-(4-fluorophenyl)ethyl]-1-methyl-6-N-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is AKOXJTGAGRFXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6/c1-15-3-5-17(6-4-15)13-25-22-27-20(19-14-26-29(2)21(19)28-22)24-12-11-16-7-9-18(23)10-8-16/h3-10,14H,11-13H2,1-2H3,(H2,24,25,27,28).
What are the key properties of 4-N-[2-(4-fluorophenyl)ethyl]-1-methyl-6-N-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine?
4-N-[2-(4-fluorophenyl)ethyl]-1-methyl-6-N-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 390.47 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(4-fluorophenyl)ethyl]-1-methyl-6-N-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 166397978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).