3-methoxy-N-methyl-4-[(2S)-1-[[6-[1-(oxetan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]propan-2-yl]benzamide;sulfane

C26H30N6O3S — CID 160790841

About 3-methoxy-N-methyl-4-[(2S)-1-[[6-[1-(oxetan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]propan-2-yl]benzamide;sulfane

3-methoxy-N-methyl-4-[(2S)-1-[[6-[1-(oxetan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]propan-2-yl]benzamide;sulfane (PubChem CID 160790841) has the molecular formula C26H30N6O3S and a molecular weight of 506.63 g/mol. Its IUPAC name is 3-methoxy-N-methyl-4-[(2S)-1-[[6-[1-(oxetan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]propan-2-yl]benzamide;sulfane.

Molecular Properties

• Compound Name: 3-methoxy-N-methyl-4-[(2S)-1-[[6-[1-(oxetan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]propan-2-yl]benzamide;sulfane
• PubChem CID: 160790841
• Molecular Formula: C26H30N6O3S
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.21
• IUPAC Name: 3-methoxy-N-methyl-4-[(2S)-1-[[6-[1-(oxetan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]propan-2-yl]benzamide;sulfane
• SMILES: CNC(=O)c1ccc([C@H](C)CNc2cc(-c3cn(C4COC4)c4ncccc34)ncn2)c(OC)c1.S
• InChI: InChI=1S/C26H28N6O3.H2S/c1-16(19-7-6-17(26(33)27-2)9-23(19)34-3)11-29-24-10-22(30-15-31-24)21-12-32(18-13-35-14-18)25-20(21)5-4-8-28-25;/h4-10,12,15-16,18H,11,13-14H2,1-3H3,(H,27,33)(H,29,30,31);1H2/t16-;/m1./s1
• InChIKey: SBUNSPHCOODDJN-PKLMIRHRSA-N
• XLogP: 3.76
• TPSA: 103.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-methyl-4-[(2S)-1-[[6-[1-(oxetan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]propan-2-yl]benzamide;sulfane?

The IUPAC name of 3-methoxy-N-methyl-4-[(2S)-1-[[6-[1-(oxetan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]propan-2-yl]benzamide;sulfane (CID 160790841) is 3-methoxy-N-methyl-4-[(2S)-1-[[6-[1-(oxetan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]propan-2-yl]benzamide;sulfane.

What is the SMILES notation for 3-methoxy-N-methyl-4-[(2S)-1-[[6-[1-(oxetan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]propan-2-yl]benzamide;sulfane?

The canonical SMILES for 3-methoxy-N-methyl-4-[(2S)-1-[[6-[1-(oxetan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]propan-2-yl]benzamide;sulfane is CNC(=O)c1ccc([C@H](C)CNc2cc(-c3cn(C4COC4)c4ncccc34)ncn2)c(OC)c1.S.

What is the InChIKey of 3-methoxy-N-methyl-4-[(2S)-1-[[6-[1-(oxetan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]propan-2-yl]benzamide;sulfane?

The InChIKey is SBUNSPHCOODDJN-PKLMIRHRSA-N. The full InChI is InChI=1S/C26H28N6O3.H2S/c1-16(19-7-6-17(26(33)27-2)9-23(19)34-3)11-29-24-10-22(30-15-31-24)21-12-32(18-13-35-14-18)25-20(21)5-4-8-28-25;/h4-10,12,15-16,18H,11,13-14H2,1-3H3,(H,27,33)(H,29,30,31);1H2/t16-;/m1./s1.

What are the key properties of 3-methoxy-N-methyl-4-[(2S)-1-[[6-[1-(oxetan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]propan-2-yl]benzamide;sulfane?

3-methoxy-N-methyl-4-[(2S)-1-[[6-[1-(oxetan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]propan-2-yl]benzamide;sulfane has a molecular weight of 506.63 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-methyl-4-[(2S)-1-[[6-[1-(oxetan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]propan-2-yl]benzamide;sulfane is sourced from PubChem (CID 160790841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).