1-[[4-(6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one

C29H30N6O2S — CID 118454233

About 1-[[4-(6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one

1-[[4-(6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one (PubChem CID 118454233) has the molecular formula C29H30N6O2S and a molecular weight of 526.67 g/mol. Its IUPAC name is 1-[[4-(6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[[4-(6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one
• PubChem CID: 118454233
• Molecular Formula: C29H30N6O2S
• Molecular Weight: 526.67 g/mol
• Exact Mass: 526.22
• IUPAC Name: 1-[[4-(6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one
• SMILES: CC(C)c1nnc(-c2ccc(Oc3cc(-c4ncc5c(n4)CN(C)C5)ccc3CN3CCCC3=O)cc2)s1
• InChI: InChI=1S/C29H30N6O2S/c1-18(2)28-32-33-29(38-28)19-8-10-23(11-9-19)37-25-13-20(6-7-21(25)16-35-12-4-5-26(35)36)27-30-14-22-15-34(3)17-24(22)31-27/h6-11,13-14,18H,4-5,12,15-17H2,1-3H3
• InChIKey: CWPAHRFXXIYQGK-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 84.34 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.67
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one?

The IUPAC name of 1-[[4-(6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one (CID 118454233) is 1-[[4-(6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[[4-(6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one?

The canonical SMILES for 1-[[4-(6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one is CC(C)c1nnc(-c2ccc(Oc3cc(-c4ncc5c(n4)CN(C)C5)ccc3CN3CCCC3=O)cc2)s1.

What is the InChIKey of 1-[[4-(6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one?

The InChIKey is CWPAHRFXXIYQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O2S/c1-18(2)28-32-33-29(38-28)19-8-10-23(11-9-19)37-25-13-20(6-7-21(25)16-35-12-4-5-26(35)36)27-30-14-22-15-34(3)17-24(22)31-27/h6-11,13-14,18H,4-5,12,15-17H2,1-3H3.

What are the key properties of 1-[[4-(6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one?

1-[[4-(6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one has a molecular weight of 526.67 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 118454233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).