2-[(3R,4R)-4-amino-3-fluoropiperidin-1-yl]-5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-4-carbonitrile

C26H31ClFN7OSSi — CID 166070642

About 2-[(3R,4R)-4-amino-3-fluoropiperidin-1-yl]-5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-4-carbonitrile

2-[(3R,4R)-4-amino-3-fluoropiperidin-1-yl]-5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-4-carbonitrile (PubChem CID 166070642) has the molecular formula C26H31ClFN7OSSi and a molecular weight of 572.19 g/mol. Its IUPAC name is 2-[(3R,4R)-4-amino-3-fluoropiperidin-1-yl]-5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[(3R,4R)-4-amino-3-fluoropiperidin-1-yl]-5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-4-carbonitrile
• PubChem CID: 166070642
• Molecular Formula: C26H31ClFN7OSSi
• Molecular Weight: 572.19 g/mol
• Exact Mass: 571.18
• IUPAC Name: 2-[(3R,4R)-4-amino-3-fluoropiperidin-1-yl]-5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-4-carbonitrile
• SMILES: Cc1nc2ccc(-c3cn(COCC[Si](C)(C)C)c4nc(N5CC[C@@H](N)[C@H](F)C5)nc(C#N)c34)c(Cl)c2s1
• InChI: InChI=1S/C26H31ClFN7OSSi/c1-15-31-20-6-5-16(23(27)24(20)37-15)17-12-35(14-36-9-10-38(2,3)4)25-22(17)21(11-29)32-26(33-25)34-8-7-19(30)18(28)13-34/h5-6,12,18-19H,7-10,13-14,30H2,1-4H3/t18-,19-/m1/s1
• InChIKey: RRBWSUMXJCSOLN-RTBURBONSA-N
• XLogP: 5.73
• TPSA: 105.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.19
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-amino-3-fluoropiperidin-1-yl]-5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-4-carbonitrile?

The IUPAC name of 2-[(3R,4R)-4-amino-3-fluoropiperidin-1-yl]-5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-4-carbonitrile (CID 166070642) is 2-[(3R,4R)-4-amino-3-fluoropiperidin-1-yl]-5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-4-carbonitrile.

What is the SMILES notation for 2-[(3R,4R)-4-amino-3-fluoropiperidin-1-yl]-5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-4-carbonitrile?

The canonical SMILES for 2-[(3R,4R)-4-amino-3-fluoropiperidin-1-yl]-5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-4-carbonitrile is Cc1nc2ccc(-c3cn(COCC[Si](C)(C)C)c4nc(N5CC[C@@H](N)[C@H](F)C5)nc(C#N)c34)c(Cl)c2s1.

What is the InChIKey of 2-[(3R,4R)-4-amino-3-fluoropiperidin-1-yl]-5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-4-carbonitrile?

The InChIKey is RRBWSUMXJCSOLN-RTBURBONSA-N. The full InChI is InChI=1S/C26H31ClFN7OSSi/c1-15-31-20-6-5-16(23(27)24(20)37-15)17-12-35(14-36-9-10-38(2,3)4)25-22(17)21(11-29)32-26(33-25)34-8-7-19(30)18(28)13-34/h5-6,12,18-19H,7-10,13-14,30H2,1-4H3/t18-,19-/m1/s1.

What are the key properties of 2-[(3R,4R)-4-amino-3-fluoropiperidin-1-yl]-5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-4-carbonitrile?

2-[(3R,4R)-4-amino-3-fluoropiperidin-1-yl]-5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-4-carbonitrile has a molecular weight of 572.19 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R)-4-amino-3-fluoropiperidin-1-yl]-5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-4-carbonitrile is sourced from PubChem (CID 166070642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).