(2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)-1-methylsulfonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

C26H26ClN5O5S — CID 134282908

About (2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)-1-methylsulfonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

(2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)-1-methylsulfonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 134282908) has the molecular formula C26H26ClN5O5S and a molecular weight of 556.04 g/mol. Its IUPAC name is (2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)-1-methylsulfonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

• Compound Name: (2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)-1-methylsulfonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
• PubChem CID: 134282908
• Molecular Formula: C26H26ClN5O5S
• Molecular Weight: 556.04 g/mol
• Exact Mass: 555.13
• IUPAC Name: (2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)-1-methylsulfonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
• SMILES: CS(=O)(=O)N1CC(Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)CCC1CO
• InChI: InChI=1S/C26H26ClN5O5S/c1-38(35,36)32-13-16(7-8-17(32)14-33)31-26-23-21(12-28-25(23)29-15-30-26)24(34)20-10-9-19(11-22(20)27)37-18-5-3-2-4-6-18/h2-6,9-12,15-17,33H,7-8,13-14H2,1H3,(H2,28,29,30,31)
• InChIKey: LWSDLGSYZPCHFG-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 137.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.04
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)-1-methylsulfonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The IUPAC name of (2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)-1-methylsulfonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 134282908) is (2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)-1-methylsulfonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

What is the SMILES notation for (2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)-1-methylsulfonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The canonical SMILES for (2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)-1-methylsulfonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is CS(=O)(=O)N1CC(Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)CCC1CO.

What is the InChIKey of (2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)-1-methylsulfonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The InChIKey is LWSDLGSYZPCHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O5S/c1-38(35,36)32-13-16(7-8-17(32)14-33)31-26-23-21(12-28-25(23)29-15-30-26)24(34)20-10-9-19(11-22(20)27)37-18-5-3-2-4-6-18/h2-6,9-12,15-17,33H,7-8,13-14H2,1H3,(H2,28,29,30,31).

What are the key properties of (2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)-1-methylsulfonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

(2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)-1-methylsulfonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 556.04 g/mol, XLogP of 3.83, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)-1-methylsulfonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 134282908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).