2-[2-(6-chloro-2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]-2-methylthiolane 1,1-dioxide

C22H26ClN5O3S — CID 137498370

About 2-[2-(6-chloro-2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]-2-methylthiolane 1,1-dioxide

2-[2-(6-chloro-2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]-2-methylthiolane 1,1-dioxide (PubChem CID 137498370) has the molecular formula C22H26ClN5O3S and a molecular weight of 476.00 g/mol. Its IUPAC name is 2-[2-(6-chloro-2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]-2-methylthiolane 1,1-dioxide.

Molecular Properties

• Compound Name: 2-[2-(6-chloro-2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]-2-methylthiolane 1,1-dioxide
• PubChem CID: 137498370
• Molecular Formula: C22H26ClN5O3S
• Molecular Weight: 476.00 g/mol
• Exact Mass: 475.14
• IUPAC Name: 2-[2-(6-chloro-2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]-2-methylthiolane 1,1-dioxide
• SMILES: Cc1cc2c(-c3nc(N4CCOCC4C)cc(C4(C)CCCS4(=O)=O)n3)cc(Cl)nc2[nH]1
• InChI: InChI=1S/C22H26ClN5O3S/c1-13-9-15-16(10-18(23)26-20(15)24-13)21-25-17(22(3)5-4-8-32(22,29)30)11-19(27-21)28-6-7-31-12-14(28)2/h9-11,14H,4-8,12H2,1-3H3,(H,24,26)
• InChIKey: YZSVBPZKYKFJSQ-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 101.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.00
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-chloro-2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]-2-methylthiolane 1,1-dioxide?

The IUPAC name of 2-[2-(6-chloro-2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]-2-methylthiolane 1,1-dioxide (CID 137498370) is 2-[2-(6-chloro-2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]-2-methylthiolane 1,1-dioxide.

What is the SMILES notation for 2-[2-(6-chloro-2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]-2-methylthiolane 1,1-dioxide?

The canonical SMILES for 2-[2-(6-chloro-2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]-2-methylthiolane 1,1-dioxide is Cc1cc2c(-c3nc(N4CCOCC4C)cc(C4(C)CCCS4(=O)=O)n3)cc(Cl)nc2[nH]1.

What is the InChIKey of 2-[2-(6-chloro-2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]-2-methylthiolane 1,1-dioxide?

The InChIKey is YZSVBPZKYKFJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O3S/c1-13-9-15-16(10-18(23)26-20(15)24-13)21-25-17(22(3)5-4-8-32(22,29)30)11-19(27-21)28-6-7-31-12-14(28)2/h9-11,14H,4-8,12H2,1-3H3,(H,24,26).

What are the key properties of 2-[2-(6-chloro-2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]-2-methylthiolane 1,1-dioxide?

2-[2-(6-chloro-2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]-2-methylthiolane 1,1-dioxide has a molecular weight of 476.00 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(6-chloro-2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]-2-methylthiolane 1,1-dioxide is sourced from PubChem (CID 137498370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).