3-[7-cyclopropyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-N-(1-methylsulfonylpiperidin-3-yl)pyridin-2-amine

C26H38N6O3SSi — CID 58177353

IUPAC3-[7-cyclopropyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-N-(1-methylsulfonylpiperidin-3-yl)pyridin-2-amine
SMILESC[Si](C)(C)CCOCn1cc(C2CC2)c2nc(-c3cccnc3NC3CCCN(S(C)(=O)=O)C3)cnc21
InChIInChI=1S/C26H38N6O3SSi/c1-36(33,34)32-12-6-7-20(16-32)29-25-21(8-5-11-27-25)23-15-28-26-24(30-23)22(19-9-10-19)17-31(26)18-35-13-14-37(2,3)4/h5,8,11,15,17,19-20H,6-7,9-10,12-14,16,18H2,1-4H3,(H,27,29)
InChIKeyOPQGRHPNFGHWBL-UHFFFAOYSA-N
MW542.78 g/mol
LogP4.52
Rot. Bonds10

About 3-[7-cyclopropyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-N-(1-methylsulfonylpiperidin-3-yl)pyridin-2-amine

3-[7-cyclopropyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-N-(1-methylsulfonylpiperidin-3-yl)pyridin-2-amine (PubChem CID 58177353) has the molecular formula C26H38N6O3SSi and a molecular weight of 542.78 g/mol. Its IUPAC name is 3-[7-cyclopropyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-N-(1-methylsulfonylpiperidin-3-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-[7-cyclopropyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-N-(1-methylsulfonylpiperidin-3-yl)pyridin-2-amine
PubChem CID58177353
Molecular FormulaC26H38N6O3SSi
Molecular Weight542.78 g/mol
Exact Mass542.25
IUPAC Name3-[7-cyclopropyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-N-(1-methylsulfonylpiperidin-3-yl)pyridin-2-amine
SMILESC[Si](C)(C)CCOCn1cc(C2CC2)c2nc(-c3cccnc3NC3CCCN(S(C)(=O)=O)C3)cnc21
InChIInChI=1S/C26H38N6O3SSi/c1-36(33,34)32-12-6-7-20(16-32)29-25-21(8-5-11-27-25)23-15-28-26-24(30-23)22(19-9-10-19)17-31(26)18-35-13-14-37(2,3)4/h5,8,11,15,17,19-20H,6-7,9-10,12-14,16,18H2,1-4H3,(H,27,29)
InChIKeyOPQGRHPNFGHWBL-UHFFFAOYSA-N
XLogP4.52
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.78
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[7-cyclopropyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-N-(1-methylsulfonylpiperidin-3-yl)pyridin-2-amine?
The IUPAC name of 3-[7-cyclopropyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-N-(1-methylsulfonylpiperidin-3-yl)pyridin-2-amine (CID 58177353) is 3-[7-cyclopropyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-N-(1-methylsulfonylpiperidin-3-yl)pyridin-2-amine.
What is the SMILES notation for 3-[7-cyclopropyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-N-(1-methylsulfonylpiperidin-3-yl)pyridin-2-amine?
The canonical SMILES for 3-[7-cyclopropyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-N-(1-methylsulfonylpiperidin-3-yl)pyridin-2-amine is C[Si](C)(C)CCOCn1cc(C2CC2)c2nc(-c3cccnc3NC3CCCN(S(C)(=O)=O)C3)cnc21.
What is the InChIKey of 3-[7-cyclopropyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-N-(1-methylsulfonylpiperidin-3-yl)pyridin-2-amine?
The InChIKey is OPQGRHPNFGHWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6O3SSi/c1-36(33,34)32-12-6-7-20(16-32)29-25-21(8-5-11-27-25)23-15-28-26-24(30-23)22(19-9-10-19)17-31(26)18-35-13-14-37(2,3)4/h5,8,11,15,17,19-20H,6-7,9-10,12-14,16,18H2,1-4H3,(H,27,29).
What are the key properties of 3-[7-cyclopropyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-N-(1-methylsulfonylpiperidin-3-yl)pyridin-2-amine?
3-[7-cyclopropyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-N-(1-methylsulfonylpiperidin-3-yl)pyridin-2-amine has a molecular weight of 542.78 g/mol, XLogP of 4.52, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-cyclopropyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-N-(1-methylsulfonylpiperidin-3-yl)pyridin-2-amine is sourced from PubChem (CID 58177353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).