4-[[7-[2-[(5-bromo-2,6-dioxo-3-propan-2-ylpyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-5-chloroindol-1-yl]methyl]piperidine-4-carbonitrile

C30H28BrClN6O2S — CID 175711903

About 4-[[7-[2-[(5-bromo-2,6-dioxo-3-propan-2-ylpyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-5-chloroindol-1-yl]methyl]piperidine-4-carbonitrile

4-[[7-[2-[(5-bromo-2,6-dioxo-3-propan-2-ylpyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-5-chloroindol-1-yl]methyl]piperidine-4-carbonitrile (PubChem CID 175711903) has the molecular formula C30H28BrClN6O2S and a molecular weight of 652.02 g/mol. Its IUPAC name is 4-[[7-[2-[(5-bromo-2,6-dioxo-3-propan-2-ylpyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-5-chloroindol-1-yl]methyl]piperidine-4-carbonitrile.

Molecular Properties

• Compound Name: 4-[[7-[2-[(5-bromo-2,6-dioxo-3-propan-2-ylpyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-5-chloroindol-1-yl]methyl]piperidine-4-carbonitrile
• PubChem CID: 175711903
• Molecular Formula: C30H28BrClN6O2S
• Molecular Weight: 652.02 g/mol
• Exact Mass: 650.09
• IUPAC Name: 4-[[7-[2-[(5-bromo-2,6-dioxo-3-propan-2-ylpyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-5-chloroindol-1-yl]methyl]piperidine-4-carbonitrile
• SMILES: CC(C)n1cc(Br)c(=O)n(Cc2cc3nccc(-c4cc(Cl)cc5ccn(CC6(C#N)CCNCC6)c45)c3s2)c1=O
• InChI: InChI=1S/C30H28BrClN6O2S/c1-18(2)37-15-24(31)28(39)38(29(37)40)14-21-13-25-27(41-21)22(3-7-35-25)23-12-20(32)11-19-4-10-36(26(19)23)17-30(16-33)5-8-34-9-6-30/h3-4,7,10-13,15,18,34H,5-6,8-9,14,17H2,1-2H3
• InChIKey: OKFCLZFGXDLSOR-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 97.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.02
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[7-[2-[(5-bromo-2,6-dioxo-3-propan-2-ylpyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-5-chloroindol-1-yl]methyl]piperidine-4-carbonitrile?

The IUPAC name of 4-[[7-[2-[(5-bromo-2,6-dioxo-3-propan-2-ylpyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-5-chloroindol-1-yl]methyl]piperidine-4-carbonitrile (CID 175711903) is 4-[[7-[2-[(5-bromo-2,6-dioxo-3-propan-2-ylpyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-5-chloroindol-1-yl]methyl]piperidine-4-carbonitrile.

What is the SMILES notation for 4-[[7-[2-[(5-bromo-2,6-dioxo-3-propan-2-ylpyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-5-chloroindol-1-yl]methyl]piperidine-4-carbonitrile?

The canonical SMILES for 4-[[7-[2-[(5-bromo-2,6-dioxo-3-propan-2-ylpyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-5-chloroindol-1-yl]methyl]piperidine-4-carbonitrile is CC(C)n1cc(Br)c(=O)n(Cc2cc3nccc(-c4cc(Cl)cc5ccn(CC6(C#N)CCNCC6)c45)c3s2)c1=O.

What is the InChIKey of 4-[[7-[2-[(5-bromo-2,6-dioxo-3-propan-2-ylpyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-5-chloroindol-1-yl]methyl]piperidine-4-carbonitrile?

The InChIKey is OKFCLZFGXDLSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28BrClN6O2S/c1-18(2)37-15-24(31)28(39)38(29(37)40)14-21-13-25-27(41-21)22(3-7-35-25)23-12-20(32)11-19-4-10-36(26(19)23)17-30(16-33)5-8-34-9-6-30/h3-4,7,10-13,15,18,34H,5-6,8-9,14,17H2,1-2H3.

What are the key properties of 4-[[7-[2-[(5-bromo-2,6-dioxo-3-propan-2-ylpyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-5-chloroindol-1-yl]methyl]piperidine-4-carbonitrile?

4-[[7-[2-[(5-bromo-2,6-dioxo-3-propan-2-ylpyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-5-chloroindol-1-yl]methyl]piperidine-4-carbonitrile has a molecular weight of 652.02 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7-[2-[(5-bromo-2,6-dioxo-3-propan-2-ylpyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-5-chloroindol-1-yl]methyl]piperidine-4-carbonitrile is sourced from PubChem (CID 175711903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).