4-N-(3-fluorophenyl)-6-N-[[(2S)-oxolan-2-yl]methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine

C22H21FN6O — CID 41148526

IUPAC4-N-(3-fluorophenyl)-6-N-[[(2S)-oxolan-2-yl]methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESFc1cccc(Nc2nc(NC[C@@H]3CCCO3)nc3c2cnn3-c2ccccc2)c1
InChIInChI=1S/C22H21FN6O/c23-15-6-4-7-16(12-15)26-20-19-14-25-29(17-8-2-1-3-9-17)21(19)28-22(27-20)24-13-18-10-5-11-30-18/h1-4,6-9,12,14,18H,5,10-11,13H2,(H2,24,26,27,28)/t18-/m0/s1
InChIKeyJBEATLGKBDRKQM-SFHVURJKSA-N
MW404.45 g/mol
LogP4.29
Rot. Bonds6

About 4-N-(3-fluorophenyl)-6-N-[[(2S)-oxolan-2-yl]methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine

4-N-(3-fluorophenyl)-6-N-[[(2S)-oxolan-2-yl]methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 41148526) has the molecular formula C22H21FN6O and a molecular weight of 404.45 g/mol. Its IUPAC name is 4-N-(3-fluorophenyl)-6-N-[[(2S)-oxolan-2-yl]methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-fluorophenyl)-6-N-[[(2S)-oxolan-2-yl]methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID41148526
Molecular FormulaC22H21FN6O
Molecular Weight404.45 g/mol
Exact Mass404.18
IUPAC Name4-N-(3-fluorophenyl)-6-N-[[(2S)-oxolan-2-yl]methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESFc1cccc(Nc2nc(NC[C@@H]3CCCO3)nc3c2cnn3-c2ccccc2)c1
InChIInChI=1S/C22H21FN6O/c23-15-6-4-7-16(12-15)26-20-19-14-25-29(17-8-2-1-3-9-17)21(19)28-22(27-20)24-13-18-10-5-11-30-18/h1-4,6-9,12,14,18H,5,10-11,13H2,(H2,24,26,27,28)/t18-/m0/s1
InChIKeyJBEATLGKBDRKQM-SFHVURJKSA-N
XLogP4.29
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-(3-chlorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 41148410
4-N-(4-methoxyphenyl)-6-N-[[(2S)-oxolan-2-yl]methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 27443533
6-[3-fluoro-4-(oxolan-2-ylmethylamino)anilino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 167870981
4-N-(3-fluorophenyl)-1-phenyl-6-N,6-N-dipropylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 8550253
4-N-(4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 17017143
4-N-(1,3-benzodioxol-5-yl)-1-phenyl-6-N-propylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 18567041
(2S)-1-[[4-(3-methoxyanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-2-ol
CID 35675034
4-N-(3-chlorophenyl)-6-N-[2-(diethylamino)ethyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 17017188
1-(3,4-dichlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 41476206
6-N-cyclopentyl-4-N-(4-methylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 27505620
methyl (2S)-2-[[4-(3-fluoroanilino)-6-(oxolan-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]-4-methylpentanoate
CID 11441847
6-N-(3-methylbutyl)-4-N-(4-methylphenyl)-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 17016815

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-fluorophenyl)-6-N-[[(2S)-oxolan-2-yl]methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-fluorophenyl)-6-N-[[(2S)-oxolan-2-yl]methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 41148526) is 4-N-(3-fluorophenyl)-6-N-[[(2S)-oxolan-2-yl]methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-fluorophenyl)-6-N-[[(2S)-oxolan-2-yl]methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-fluorophenyl)-6-N-[[(2S)-oxolan-2-yl]methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine is Fc1cccc(Nc2nc(NC[C@@H]3CCCO3)nc3c2cnn3-c2ccccc2)c1.
What is the InChIKey of 4-N-(3-fluorophenyl)-6-N-[[(2S)-oxolan-2-yl]methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is JBEATLGKBDRKQM-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21FN6O/c23-15-6-4-7-16(12-15)26-20-19-14-25-29(17-8-2-1-3-9-17)21(19)28-22(27-20)24-13-18-10-5-11-30-18/h1-4,6-9,12,14,18H,5,10-11,13H2,(H2,24,26,27,28)/t18-/m0/s1.
What are the key properties of 4-N-(3-fluorophenyl)-6-N-[[(2S)-oxolan-2-yl]methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
4-N-(3-fluorophenyl)-6-N-[[(2S)-oxolan-2-yl]methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 404.45 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-fluorophenyl)-6-N-[[(2S)-oxolan-2-yl]methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 41148526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).