2-tert-butyl-6-N-[(3-fluorophenyl)methyl]-4-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine

C22H23FN6 — CID 42667649

IUPAC2-tert-butyl-6-N-[(3-fluorophenyl)methyl]-4-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCC(C)(C)n1nc2nc(NCc3cccc(F)c3)nc(-c3ccccc3)c2c1N
InChIInChI=1S/C22H23FN6/c1-22(2,3)29-19(24)17-18(15-9-5-4-6-10-15)26-21(27-20(17)28-29)25-13-14-8-7-11-16(23)12-14/h4-12H,13,24H2,1-3H3,(H,25,27,28)
InChIKeyDGTDDIYBPSROSY-UHFFFAOYSA-N
MW390.47 g/mol
LogP4.58
Rot. Bonds4

About 2-tert-butyl-6-N-[(3-fluorophenyl)methyl]-4-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine

2-tert-butyl-6-N-[(3-fluorophenyl)methyl]-4-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 42667649) has the molecular formula C22H23FN6 and a molecular weight of 390.47 g/mol. Its IUPAC name is 2-tert-butyl-6-N-[(3-fluorophenyl)methyl]-4-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name2-tert-butyl-6-N-[(3-fluorophenyl)methyl]-4-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID42667649
Molecular FormulaC22H23FN6
Molecular Weight390.47 g/mol
Exact Mass390.20
IUPAC Name2-tert-butyl-6-N-[(3-fluorophenyl)methyl]-4-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCC(C)(C)n1nc2nc(NCc3cccc(F)c3)nc(-c3ccccc3)c2c1N
InChIInChI=1S/C22H23FN6/c1-22(2,3)29-19(24)17-18(15-9-5-4-6-10-15)26-21(27-20(17)28-29)25-13-14-8-7-11-16(23)12-14/h4-12H,13,24H2,1-3H3,(H,25,27,28)
InChIKeyDGTDDIYBPSROSY-UHFFFAOYSA-N
XLogP4.58
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-tert-butyl-6-N-(cyclopropylmethyl)-4-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42667648
6-N-benzyl-2,4-bis(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42807953
2-tert-butyl-4-phenyl-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42667637
6-N-benzyl-4-(2,4-difluorophenyl)-2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42808298
4-(3-fluorophenyl)-2-(4-fluorophenyl)-6-N-(pyridin-2-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668860
4-(3,4-dimethoxyphenyl)-2-(3-fluorophenyl)-6-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668157
2-tert-butyl-4-(3-phenoxyphenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42808254
4-(4-chlorophenyl)-2-(3-fluorophenyl)-6-N-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668068
4-(2-fluorophenyl)-2-(3-fluorophenyl)-6-N-(pyridin-4-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668511
2-tert-butyl-4-(2,4-difluorophenyl)-6-N-[2-(4-methoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42808282
2-tert-butyl-4-phenyl-6-[4-(2-phenylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
CID 42807825
4-(3-fluorophenyl)-2-methyl-6-N-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668934

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-N-[(3-fluorophenyl)methyl]-4-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 2-tert-butyl-6-N-[(3-fluorophenyl)methyl]-4-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 42667649) is 2-tert-butyl-6-N-[(3-fluorophenyl)methyl]-4-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 2-tert-butyl-6-N-[(3-fluorophenyl)methyl]-4-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 2-tert-butyl-6-N-[(3-fluorophenyl)methyl]-4-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine is CC(C)(C)n1nc2nc(NCc3cccc(F)c3)nc(-c3ccccc3)c2c1N.
What is the InChIKey of 2-tert-butyl-6-N-[(3-fluorophenyl)methyl]-4-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is DGTDDIYBPSROSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6/c1-22(2,3)29-19(24)17-18(15-9-5-4-6-10-15)26-21(27-20(17)28-29)25-13-14-8-7-11-16(23)12-14/h4-12H,13,24H2,1-3H3,(H,25,27,28).
What are the key properties of 2-tert-butyl-6-N-[(3-fluorophenyl)methyl]-4-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine?
2-tert-butyl-6-N-[(3-fluorophenyl)methyl]-4-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 390.47 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-N-[(3-fluorophenyl)methyl]-4-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 42667649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).