1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

C22H22N6O3S — CID 122432596

IUPAC1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCS(=O)(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C22H22N6O3S/c1-32(29,30)27-12-11-16(13-27)28-22-19(21(23)24-14-25-22)20(26-28)15-7-9-18(10-8-15)31-17-5-3-2-4-6-17/h2-10,14,16H,11-13H2,1H3,(H2,23,24,25)/t16-/m1/s1
InChIKeyBBXNGAWBCKLXPW-MRXNPFEDSA-N
MW450.52 g/mol
LogP3.07
Rot. Bonds5

About 1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 122432596) has the molecular formula C22H22N6O3S and a molecular weight of 450.52 g/mol. Its IUPAC name is 1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID122432596
Molecular FormulaC22H22N6O3S
Molecular Weight450.52 g/mol
Exact Mass450.15
IUPAC Name1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCS(=O)(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C22H22N6O3S/c1-32(29,30)27-12-11-16(13-27)28-22-19(21(23)24-14-25-22)20(26-28)15-7-9-18(10-8-15)31-17-5-3-2-4-6-17/h2-10,14,16H,11-13H2,1H3,(H2,23,24,25)/t16-/m1/s1
InChIKeyBBXNGAWBCKLXPW-MRXNPFEDSA-N
XLogP3.07
TPSA116.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 122432596) is 1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is CS(=O)(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of 1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is BBXNGAWBCKLXPW-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H22N6O3S/c1-32(29,30)27-12-11-16(13-27)28-22-19(21(23)24-14-25-22)20(26-28)15-7-9-18(10-8-15)31-17-5-3-2-4-6-17/h2-10,14,16H,11-13H2,1H3,(H2,23,24,25)/t16-/m1/s1.
What are the key properties of 1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 450.52 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 122432596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).