3-(2,3-difluoro-6-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine

C18H20F2N6O3S — CID 11568338

IUPAC3-(2,3-difluoro-6-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCOc1ccc(F)c(F)c1-c1[nH]nc2nc(NC3CCN(S(C)(=O)=O)CC3)ncc12
InChIInChI=1S/C18H20F2N6O3S/c1-29-13-4-3-12(19)15(20)14(13)16-11-9-21-18(23-17(11)25-24-16)22-10-5-7-26(8-6-10)30(2,27)28/h3-4,9-10H,5-8H2,1-2H3,(H2,21,22,23,24,25)
InChIKeyCJMQFWFXIPFHLL-UHFFFAOYSA-N
MW438.46 g/mol
LogP2.14
Rot. Bonds5

About 3-(2,3-difluoro-6-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine

3-(2,3-difluoro-6-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 11568338) has the molecular formula C18H20F2N6O3S and a molecular weight of 438.46 g/mol. Its IUPAC name is 3-(2,3-difluoro-6-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name3-(2,3-difluoro-6-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID11568338
Molecular FormulaC18H20F2N6O3S
Molecular Weight438.46 g/mol
Exact Mass438.13
IUPAC Name3-(2,3-difluoro-6-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCOc1ccc(F)c(F)c1-c1[nH]nc2nc(NC3CCN(S(C)(=O)=O)CC3)ncc12
InChIInChI=1S/C18H20F2N6O3S/c1-29-13-4-3-12(19)15(20)14(13)16-11-9-21-18(23-17(11)25-24-16)22-10-5-7-26(8-6-10)30(2,27)28/h3-4,9-10H,5-8H2,1-2H3,(H2,21,22,23,24,25)
InChIKeyCJMQFWFXIPFHLL-UHFFFAOYSA-N
XLogP2.14
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3-fluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 11574648
4-[[3-(5-fluoro-2-methoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 72552921
4-(5-fluoro-6-propan-2-yloxy-3-pyridinyl)-5-methoxy-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 171617205
N-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-2-amine
CID 175728686
[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone
CID 11655245
(4-amino-2-ethylsulfonylpyrimidin-5-yl)-(3-fluoro-4-methoxyphenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(3-fluoro-4-methoxyphenyl)methanone;methane;1-methylsulfonylpiperidin-4-amine
CID 158662089
N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-2-amine
CID 176901310
[4-amino-2-[[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone
CID 10052966
N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-amine
CID 171468969
5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)-4-(2-propan-2-yl-1,3-thiazol-5-yl)pyrimidin-2-amine
CID 164588471
N-(2-methoxyphenyl)-1-methylsulfonylpiperidin-4-amine
CID 4270050
(4-amino-2-ethylsulfonylpyrimidin-5-yl)-(4,5-difluoro-2-methoxyphenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4,5-difluoro-2-methoxyphenyl)methanone;methane;1-methylsulfonylpiperidin-4-amine
CID 159267085

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-difluoro-6-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of 3-(2,3-difluoro-6-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine (CID 11568338) is 3-(2,3-difluoro-6-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for 3-(2,3-difluoro-6-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for 3-(2,3-difluoro-6-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine is COc1ccc(F)c(F)c1-c1[nH]nc2nc(NC3CCN(S(C)(=O)=O)CC3)ncc12.
What is the InChIKey of 3-(2,3-difluoro-6-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is CJMQFWFXIPFHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N6O3S/c1-29-13-4-3-12(19)15(20)14(13)16-11-9-21-18(23-17(11)25-24-16)22-10-5-7-26(8-6-10)30(2,27)28/h3-4,9-10H,5-8H2,1-2H3,(H2,21,22,23,24,25).
What are the key properties of 3-(2,3-difluoro-6-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine?
3-(2,3-difluoro-6-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 438.46 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-difluoro-6-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 11568338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).