6-(2,4-difluorophenoxy)-N-[(2S)-1-methylsulfonylpropan-2-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-amine

C15H15F2N5O3S — CID 44517634

IUPAC6-(2,4-difluorophenoxy)-N-[(2S)-1-methylsulfonylpropan-2-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-amine
SMILESC[C@@H](CS(C)(=O)=O)Nc1n[nH]c2nc(Oc3ccc(F)cc3F)ncc12
InChIInChI=1S/C15H15F2N5O3S/c1-8(7-26(2,23)24)19-13-10-6-18-15(20-14(10)22-21-13)25-12-4-3-9(16)5-11(12)17/h3-6,8H,7H2,1-2H3,(H2,18,19,20,21,22)/t8-/m0/s1
InChIKeyBIWWSRSPBBUSCN-QMMMGPOBSA-N
MW383.38 g/mol
LogP2.27
Rot. Bonds6

About 6-(2,4-difluorophenoxy)-N-[(2S)-1-methylsulfonylpropan-2-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-amine

6-(2,4-difluorophenoxy)-N-[(2S)-1-methylsulfonylpropan-2-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 44517634) has the molecular formula C15H15F2N5O3S and a molecular weight of 383.38 g/mol. Its IUPAC name is 6-(2,4-difluorophenoxy)-N-[(2S)-1-methylsulfonylpropan-2-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name6-(2,4-difluorophenoxy)-N-[(2S)-1-methylsulfonylpropan-2-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-amine
PubChem CID44517634
Molecular FormulaC15H15F2N5O3S
Molecular Weight383.38 g/mol
Exact Mass383.09
IUPAC Name6-(2,4-difluorophenoxy)-N-[(2S)-1-methylsulfonylpropan-2-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-amine
SMILESC[C@@H](CS(C)(=O)=O)Nc1n[nH]c2nc(Oc3ccc(F)cc3F)ncc12
InChIInChI=1S/C15H15F2N5O3S/c1-8(7-26(2,23)24)19-13-10-6-18-15(20-14(10)22-21-13)25-12-4-3-9(16)5-11(12)17/h3-6,8H,7H2,1-2H3,(H2,18,19,20,21,22)/t8-/m0/s1
InChIKeyBIWWSRSPBBUSCN-QMMMGPOBSA-N
XLogP2.27
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-(2,4-Difluorophenoxy)-N-[(1r)-1-Methyl-2-(Methylsulfonyl)ethyl]-1h-Pyrazolo[3,4-D]pyrimidin-3-Amine
CID 44517635
6-(2,4-Difluorophenoxy)-N-(Tetrahydro-2h-Pyran-4-Yl)-1h-Pyrazolo[3,4-D]pyrimidin-3-Amine
CID 44517636
6-(2,4-difluorophenoxy)-N-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-amine
CID 15953837
6-(2,4-difluorophenoxy)-N-(1-methylsulfonylpropan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine
CID 54580689
6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-amine
CID 54581691
6-(2,4-difluorophenoxy)-N-(1-(methylsulfonyl)piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine
CID 54581693
1-(4-(6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-3-ylamino)piperidin-1-yl)ethanone
CID 54584630
N-(6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)benzenesulfonamide
CID 54586547
N-(6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)isobutyramide
CID 54587577
6-(2,4-difluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine
CID 54587582
2-methyl-N-[4-[(3-phenoxy-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide
CID 155538217
6-(2,4-difluorophenoxy)-N-(1,1-dioxothian-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine
CID 54580690

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-difluorophenoxy)-N-[(2S)-1-methylsulfonylpropan-2-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 6-(2,4-difluorophenoxy)-N-[(2S)-1-methylsulfonylpropan-2-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-amine (CID 44517634) is 6-(2,4-difluorophenoxy)-N-[(2S)-1-methylsulfonylpropan-2-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 6-(2,4-difluorophenoxy)-N-[(2S)-1-methylsulfonylpropan-2-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 6-(2,4-difluorophenoxy)-N-[(2S)-1-methylsulfonylpropan-2-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-amine is C[C@@H](CS(C)(=O)=O)Nc1n[nH]c2nc(Oc3ccc(F)cc3F)ncc12.
What is the InChIKey of 6-(2,4-difluorophenoxy)-N-[(2S)-1-methylsulfonylpropan-2-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is BIWWSRSPBBUSCN-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H15F2N5O3S/c1-8(7-26(2,23)24)19-13-10-6-18-15(20-14(10)22-21-13)25-12-4-3-9(16)5-11(12)17/h3-6,8H,7H2,1-2H3,(H2,18,19,20,21,22)/t8-/m0/s1.
What are the key properties of 6-(2,4-difluorophenoxy)-N-[(2S)-1-methylsulfonylpropan-2-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-amine?
6-(2,4-difluorophenoxy)-N-[(2S)-1-methylsulfonylpropan-2-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 383.38 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-difluorophenoxy)-N-[(2S)-1-methylsulfonylpropan-2-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 44517634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).