N-[5-[7-cyano-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-2-methylsulfonylpyrimidin-4-yl]-N-piperidin-3-ylmethanesulfonamide

C24H34N8O5S2Si — CID 70308432

IUPACN-[5-[7-cyano-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-2-methylsulfonylpyrimidin-4-yl]-N-piperidin-3-ylmethanesulfonamide
SMILESC[Si](C)(C)CCOCn1cc(C#N)c2nc(-c3cnc(S(C)(=O)=O)nc3N(C3CCCNC3)S(C)(=O)=O)cnc21
InChIInChI=1S/C24H34N8O5S2Si/c1-38(33,34)24-28-13-19(22(30-24)32(39(2,35)36)18-7-6-8-26-12-18)20-14-27-23-21(29-20)17(11-25)15-31(23)16-37-9-10-40(3,4)5/h13-15,18,26H,6-10,12,16H2,1-5H3
InChIKeyYXVOLDPZWLSLRX-UHFFFAOYSA-N
MW606.81 g/mol
LogP1.99
Rot. Bonds10

About N-[5-[7-cyano-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-2-methylsulfonylpyrimidin-4-yl]-N-piperidin-3-ylmethanesulfonamide

N-[5-[7-cyano-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-2-methylsulfonylpyrimidin-4-yl]-N-piperidin-3-ylmethanesulfonamide (PubChem CID 70308432) has the molecular formula C24H34N8O5S2Si and a molecular weight of 606.81 g/mol. Its IUPAC name is N-[5-[7-cyano-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-2-methylsulfonylpyrimidin-4-yl]-N-piperidin-3-ylmethanesulfonamide.

Molecular Properties

Compound NameN-[5-[7-cyano-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-2-methylsulfonylpyrimidin-4-yl]-N-piperidin-3-ylmethanesulfonamide
PubChem CID70308432
Molecular FormulaC24H34N8O5S2Si
Molecular Weight606.81 g/mol
Exact Mass606.19
IUPAC NameN-[5-[7-cyano-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-2-methylsulfonylpyrimidin-4-yl]-N-piperidin-3-ylmethanesulfonamide
SMILESC[Si](C)(C)CCOCn1cc(C#N)c2nc(-c3cnc(S(C)(=O)=O)nc3N(C3CCCNC3)S(C)(=O)=O)cnc21
InChIInChI=1S/C24H34N8O5S2Si/c1-38(33,34)24-28-13-19(22(30-24)32(39(2,35)36)18-7-6-8-26-12-18)20-14-27-23-21(29-20)17(11-25)15-31(23)16-37-9-10-40(3,4)5/h13-15,18,26H,6-10,12,16H2,1-5H3
InChIKeyYXVOLDPZWLSLRX-UHFFFAOYSA-N
XLogP1.99
TPSA173.06 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.81
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(1-methylsulfonylpiperidin-3-yl)amino]-3-pyridinyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonitrile
CID 58177351
3-[7-cyclopropyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-N-(1-methylsulfonylpiperidin-3-yl)pyridin-2-amine
CID 58177353
2-[1-[4-[methylsulfonyl(piperidin-3-yl)amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]piperidin-4-yl]acetic acid
CID 70307952
2-chloro-4-(oxan-4-yloxy)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 142416302
2,2-dimethyl-1-[2-[4-(piperazin-1-ylmethyl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
CID 163921603
2-cyclopropyl-N-[(2S)-3,3-dimethyl-4-methylsulfonylbutan-2-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 67008786
2-[(2-bromo-7-methylpyrrolo[2,3-b]pyrazin-5-yl)methoxy]ethyl-trimethylsilane
CID 86642309
3-[4-[2-(1-methylpyrrol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbonyl]anilino]propanenitrile
CID 141466937
N-tert-butyl-2-(5-cyano-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 71280392
2-chloro-4-(cyclopropylamino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 142416386
1-[2-[cyclopentyl(methyl)amino]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one;1-[2-[cyclopentyl(methyl)amino]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
CID 159696152
1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 58243790

Frequently Asked Questions

What is the IUPAC name of N-[5-[7-cyano-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-2-methylsulfonylpyrimidin-4-yl]-N-piperidin-3-ylmethanesulfonamide?
The IUPAC name of N-[5-[7-cyano-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-2-methylsulfonylpyrimidin-4-yl]-N-piperidin-3-ylmethanesulfonamide (CID 70308432) is N-[5-[7-cyano-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-2-methylsulfonylpyrimidin-4-yl]-N-piperidin-3-ylmethanesulfonamide.
What is the SMILES notation for N-[5-[7-cyano-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-2-methylsulfonylpyrimidin-4-yl]-N-piperidin-3-ylmethanesulfonamide?
The canonical SMILES for N-[5-[7-cyano-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-2-methylsulfonylpyrimidin-4-yl]-N-piperidin-3-ylmethanesulfonamide is C[Si](C)(C)CCOCn1cc(C#N)c2nc(-c3cnc(S(C)(=O)=O)nc3N(C3CCCNC3)S(C)(=O)=O)cnc21.
What is the InChIKey of N-[5-[7-cyano-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-2-methylsulfonylpyrimidin-4-yl]-N-piperidin-3-ylmethanesulfonamide?
The InChIKey is YXVOLDPZWLSLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N8O5S2Si/c1-38(33,34)24-28-13-19(22(30-24)32(39(2,35)36)18-7-6-8-26-12-18)20-14-27-23-21(29-20)17(11-25)15-31(23)16-37-9-10-40(3,4)5/h13-15,18,26H,6-10,12,16H2,1-5H3.
What are the key properties of N-[5-[7-cyano-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-2-methylsulfonylpyrimidin-4-yl]-N-piperidin-3-ylmethanesulfonamide?
N-[5-[7-cyano-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-2-methylsulfonylpyrimidin-4-yl]-N-piperidin-3-ylmethanesulfonamide has a molecular weight of 606.81 g/mol, XLogP of 1.99, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[7-cyano-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-2-methylsulfonylpyrimidin-4-yl]-N-piperidin-3-ylmethanesulfonamide is sourced from PubChem (CID 70308432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).