2-benzyl-4-(2-fluorophenyl)-6-N-propan-2-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine

C21H21FN6 — CID 42668410

IUPAC2-benzyl-4-(2-fluorophenyl)-6-N-propan-2-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCC(C)Nc1nc(-c2ccccc2F)c2c(N)n(Cc3ccccc3)nc2n1
InChIInChI=1S/C21H21FN6/c1-13(2)24-21-25-18(15-10-6-7-11-16(15)22)17-19(23)28(27-20(17)26-21)12-14-8-4-3-5-9-14/h3-11,13H,12,23H2,1-2H3,(H,24,26,27)
InChIKeyFSCNVUBQSBRVJM-UHFFFAOYSA-N
MW376.44 g/mol
LogP4.08
Rot. Bonds5

About 2-benzyl-4-(2-fluorophenyl)-6-N-propan-2-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine

2-benzyl-4-(2-fluorophenyl)-6-N-propan-2-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 42668410) has the molecular formula C21H21FN6 and a molecular weight of 376.44 g/mol. Its IUPAC name is 2-benzyl-4-(2-fluorophenyl)-6-N-propan-2-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name2-benzyl-4-(2-fluorophenyl)-6-N-propan-2-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID42668410
Molecular FormulaC21H21FN6
Molecular Weight376.44 g/mol
Exact Mass376.18
IUPAC Name2-benzyl-4-(2-fluorophenyl)-6-N-propan-2-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCC(C)Nc1nc(-c2ccccc2F)c2c(N)n(Cc3ccccc3)nc2n1
InChIInChI=1S/C21H21FN6/c1-13(2)24-21-25-18(15-10-6-7-11-16(15)22)17-19(23)28(27-20(17)26-21)12-14-8-4-3-5-9-14/h3-11,13H,12,23H2,1-2H3,(H,24,26,27)
InChIKeyFSCNVUBQSBRVJM-UHFFFAOYSA-N
XLogP4.08
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-N,2-dibenzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668411
2-benzyl-6-N-cyclopentyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668439
2-benzyl-4-(2-fluorophenyl)-6-(4-phenylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 46133539
2-benzyl-4-(2,4-difluorophenyl)-6-N-[2-(dimethylamino)ethyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668740
1-benzyl-3-(2-fluorophenyl)-4-methylpyrazol-5-amine
CID 53416535
2-benzyl-6-N-(2-methoxyethyl)-4-(2-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668216
2-benzyl-4-(2-fluorophenyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
CID 42668430
ethyl 4-[3-amino-2-benzyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate
CID 42808169
2-benzyl-4-(2-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42667474
2-benzyl-4-(4-chlorophenyl)-6-N-cyclopentylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668036
2-benzyl-4-(2-methoxyphenyl)-6-N-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668212
2-benzyl-4-(4-chlorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668016

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(2-fluorophenyl)-6-N-propan-2-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 2-benzyl-4-(2-fluorophenyl)-6-N-propan-2-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 42668410) is 2-benzyl-4-(2-fluorophenyl)-6-N-propan-2-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 2-benzyl-4-(2-fluorophenyl)-6-N-propan-2-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 2-benzyl-4-(2-fluorophenyl)-6-N-propan-2-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine is CC(C)Nc1nc(-c2ccccc2F)c2c(N)n(Cc3ccccc3)nc2n1.
What is the InChIKey of 2-benzyl-4-(2-fluorophenyl)-6-N-propan-2-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is FSCNVUBQSBRVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6/c1-13(2)24-21-25-18(15-10-6-7-11-16(15)22)17-19(23)28(27-20(17)26-21)12-14-8-4-3-5-9-14/h3-11,13H,12,23H2,1-2H3,(H,24,26,27).
What are the key properties of 2-benzyl-4-(2-fluorophenyl)-6-N-propan-2-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
2-benzyl-4-(2-fluorophenyl)-6-N-propan-2-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 376.44 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(2-fluorophenyl)-6-N-propan-2-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 42668410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).