1-(1-methylsulfonylpiperidin-4-yl)-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C18H20N8O2S — CID 137254474

IUPAC1-(1-methylsulfonylpiperidin-4-yl)-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCS(=O)(=O)N1CCC(n2nc(-c3cc4cccnc4[nH]3)c3c(N)ncnc32)CC1
InChIInChI=1S/C18H20N8O2S/c1-29(27,28)25-7-4-12(5-8-25)26-18-14(16(19)21-10-22-18)15(24-26)13-9-11-3-2-6-20-17(11)23-13/h2-3,6,9-10,12H,4-5,7-8H2,1H3,(H,20,23)(H2,19,21,22)
InChIKeyIFMCEWXRLHTEPH-UHFFFAOYSA-N
MW412.48 g/mol
LogP1.55
Rot. Bonds3

About 1-(1-methylsulfonylpiperidin-4-yl)-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine

1-(1-methylsulfonylpiperidin-4-yl)-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 137254474) has the molecular formula C18H20N8O2S and a molecular weight of 412.48 g/mol. Its IUPAC name is 1-(1-methylsulfonylpiperidin-4-yl)-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(1-methylsulfonylpiperidin-4-yl)-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID137254474
Molecular FormulaC18H20N8O2S
Molecular Weight412.48 g/mol
Exact Mass412.14
IUPAC Name1-(1-methylsulfonylpiperidin-4-yl)-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCS(=O)(=O)N1CCC(n2nc(-c3cc4cccnc4[nH]3)c3c(N)ncnc32)CC1
InChIInChI=1S/C18H20N8O2S/c1-29(27,28)25-7-4-12(5-8-25)26-18-14(16(19)21-10-22-18)15(24-26)13-9-11-3-2-6-20-17(11)23-13/h2-3,6,9-10,12H,4-5,7-8H2,1H3,(H,20,23)(H2,19,21,22)
InChIKeyIFMCEWXRLHTEPH-UHFFFAOYSA-N
XLogP1.55
TPSA135.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylsulfonylpiperidin-4-yl)-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(1-methylsulfonylpiperidin-4-yl)-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 137254474) is 1-(1-methylsulfonylpiperidin-4-yl)-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(1-methylsulfonylpiperidin-4-yl)-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(1-methylsulfonylpiperidin-4-yl)-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine is CS(=O)(=O)N1CCC(n2nc(-c3cc4cccnc4[nH]3)c3c(N)ncnc32)CC1.
What is the InChIKey of 1-(1-methylsulfonylpiperidin-4-yl)-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is IFMCEWXRLHTEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N8O2S/c1-29(27,28)25-7-4-12(5-8-25)26-18-14(16(19)21-10-22-18)15(24-26)13-9-11-3-2-6-20-17(11)23-13/h2-3,6,9-10,12H,4-5,7-8H2,1H3,(H,20,23)(H2,19,21,22).
What are the key properties of 1-(1-methylsulfonylpiperidin-4-yl)-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-(1-methylsulfonylpiperidin-4-yl)-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 412.48 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylsulfonylpiperidin-4-yl)-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 137254474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).