2-(1,1-dihydroxythian-4-yl)oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile

C32H36N6O5S — CID 118537455

About 2-(1,1-dihydroxythian-4-yl)oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile

2-(1,1-dihydroxythian-4-yl)oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile (PubChem CID 118537455) has the molecular formula C32H36N6O5S and a molecular weight of 616.74 g/mol. Its IUPAC name is 2-(1,1-dihydroxythian-4-yl)oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-(1,1-dihydroxythian-4-yl)oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile
• PubChem CID: 118537455
• Molecular Formula: C32H36N6O5S
• Molecular Weight: 616.74 g/mol
• Exact Mass: 616.25
• IUPAC Name: 2-(1,1-dihydroxythian-4-yl)oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile
• SMILES: COc1cc(-c2cc3c(-c4ccc(OC5CCS(O)(O)CC5)c(C#N)c4)ncnc3[nH]2)ccc1N1CCN(C2COC2)CC1
• InChI: InChI=1S/C32H36N6O5S/c1-41-30-15-21(2-4-28(30)38-10-8-37(9-11-38)24-18-42-19-24)27-16-26-31(34-20-35-32(26)36-27)22-3-5-29(23(14-22)17-33)43-25-6-12-44(39,40)13-7-25/h2-5,14-16,20,24-25,39-40H,6-13,18-19H2,1H3,(H,34,35,36)
• InChIKey: LCQRXWKCWNRDDM-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 139.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.74
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dihydroxythian-4-yl)oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile?

The IUPAC name of 2-(1,1-dihydroxythian-4-yl)oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile (CID 118537455) is 2-(1,1-dihydroxythian-4-yl)oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile.

What is the SMILES notation for 2-(1,1-dihydroxythian-4-yl)oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile?

The canonical SMILES for 2-(1,1-dihydroxythian-4-yl)oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile is COc1cc(-c2cc3c(-c4ccc(OC5CCS(O)(O)CC5)c(C#N)c4)ncnc3[nH]2)ccc1N1CCN(C2COC2)CC1.

What is the InChIKey of 2-(1,1-dihydroxythian-4-yl)oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile?

The InChIKey is LCQRXWKCWNRDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O5S/c1-41-30-15-21(2-4-28(30)38-10-8-37(9-11-38)24-18-42-19-24)27-16-26-31(34-20-35-32(26)36-27)22-3-5-29(23(14-22)17-33)43-25-6-12-44(39,40)13-7-25/h2-5,14-16,20,24-25,39-40H,6-13,18-19H2,1H3,(H,34,35,36).

What are the key properties of 2-(1,1-dihydroxythian-4-yl)oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile?

2-(1,1-dihydroxythian-4-yl)oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile has a molecular weight of 616.74 g/mol, XLogP of 4.98, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,1-dihydroxythian-4-yl)oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 118537455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).